Gaussian 09 GINC-KIMIK2072 CBGUSER 000179635 EM64L-G09RevD.01 7-Oct-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 262.15349999999984 0 1 AuxInfo=1/0/N:18,19,14,15,16,17,9,10,12,13,7,8,11,20,6,1,2,3,4,5/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,19.1,20.1/rA:27O1OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4s5;;s7;s7;s8;s1s9s10;s7;s6s8;s9;s10;s12;s13;s14s16;s15s17;s2s3s12;s14;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22106.inp" -scrdir="/scratch/" chk=000179635.chk nprocshared=4 mem=3GB #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 000179635 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 2 3 4 5 6 7 7 7 8 8 9 9 10 10 12 12 13 14 14 15 15 16 16 17 17 18 19 11 20 27 20 6 6 13 8 9 12 10 13 11 14 11 15 16 20 17 18 21 19 22 18 23 19 24 25 26 1.201 1.3766 1.0031 1.2062 1.2171 1.2187 1.4854 1.4909 1.4342 1.3885 1.4334 1.3874 1.5007 1.3799 1.5048 1.3791 1.4236 1.4842 1.4188 1.4109 1.0931 1.4125 1.0936 1.3857 1.0975 1.3858 1.0955 1.0911 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 4 4 5 8 8 9 7 7 10 7 7 11 8 8 11 1 1 9 7 7 16 6 6 8 9 9 18 10 10 19 12 12 18 13 13 19 14 14 16 15 15 17 2 2 3 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 27 5 13 13 9 12 12 10 13 13 11 14 14 11 15 15 9 10 10 16 20 20 8 17 17 18 21 21 19 22 22 18 23 23 19 24 24 16 25 25 17 26 26 3 12 12 113.1617 125.4098 116.8677 117.6945 107.3552 134.4228 118.181 108.1093 134.6811 117.1732 110.1269 122.64 127.1836 109.5688 122.7729 127.6085 128.1625 127.6031 104.2345 118.8875 126.8419 114.1894 123.3108 116.1615 120.4601 118.2604 120.8145 120.9242 118.4511 120.7575 120.7906 121.6057 118.1867 120.2074 120.5715 118.9651 120.4633 120.0192 119.6495 120.3247 120.1656 119.586 120.2428 120.2189 110.767 128.8739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 27 27 4 4 5 5 9 9 12 12 8 8 12 12 8 8 9 9 7 7 13 13 7 7 10 10 7 7 14 14 7 7 11 11 8 8 15 15 8 8 11 11 7 7 20 20 7 7 16 16 6 6 8 8 9 9 21 21 10 10 22 22 12 12 23 23 13 13 24 24 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 13 13 13 13 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 3 12 8 17 8 17 10 13 10 13 11 14 11 14 16 20 16 20 11 15 11 15 6 17 6 17 1 10 1 10 18 21 18 21 1 9 1 9 19 22 19 22 18 23 18 23 2 3 2 3 19 24 19 24 16 25 16 25 17 26 17 26 14 25 14 25 15 26 15 26 -4.228 179.705 -54.4772 122.5407 127.342 -55.6401 -8.0849 169.57 169.4516 -12.8934 6.5809 -175.8081 -171.4233 6.1876 175.3975 -8.0823 -7.2701 169.25 6.507 -175.8844 -171.6189 5.9896 -8.0046 175.1006 169.4898 -7.4049 177.32 -2.6561 -0.1548 179.8691 -1.045 179.3016 176.1391 -3.5142 177.5362 -2.4874 0.0746 -179.9491 -0.9286 179.3876 176.2267 -3.4572 3.6546 -176.4764 -173.2929 6.5761 -30.2502 154.1159 146.4098 -29.2241 -173.0613 6.8193 4.0476 -176.0718 -2.8301 178.103 176.8228 -2.2441 -2.7422 178.1243 176.9415 -2.1919 1.573 -179.3664 -178.2934 0.7672 1.2532 -179.6191 -178.6256 0.5021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 155 162 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 27 27 27 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= 9045 NPrTT= 48027 LenC2= 8209 LenP2D= 27732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.26D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00720 0.00943 0.01172 0.01435 0.01583 0.01651 0.01673 0.01747 0.01789 0.01915 0.01975 0.02006 0.02011 0.02063 0.02098 0.02108 0.02126 0.02195 0.02206 0.02432 0.03844 0.04783 0.06553 0.10221 0.15508 0.15710 0.15989 0.15992 0.16000 0.16024 0.16066 0.22102 0.22184 0.23065 0.23465 0.23527 0.23999 0.24724 0.24794 0.24939 0.24970 0.25006 0.25135 0.25222 0.27286 0.29706 0.31237 0.32132 0.32636 0.33946 0.34110 0.34244 0.34406 0.34463 0.34647 0.34697 0.35938 0.37578 0.39193 0.40432 0.40797 0.42503 0.44006 0.46440 0.46731 0.46886 0.47265 0.48442 0.48943 0.49955 0.60130 0.92539 0.95962 1.00590 1.02341 RFO step: Lambda=-3.36517561D-06. 1 2 3 0.00137847 0.00000470 0.00000000 0.00000442 0.00000112 0.00000112 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.38179 2.64762 1.88129 2.36333 2.43821 2.43790 2.79431 2.83934 2.70725 2.67955 2.70624 2.66946 2.82688 2.64867 2.83649 2.64730 2.69745 2.82473 2.68421 2.67486 2.06870 2.67796 2.06855 2.66281 2.06902 2.66031 2.06678 2.06774 2.06723 1.90975 2.16689 2.05290 2.06248 1.87328 2.35239 2.05694 1.88548 2.37343 2.02358 1.91386 2.15034 2.21805 1.90405 2.15810 2.21966 2.22931 2.21738 1.83646 2.06859 2.21089 2.00008 2.14634 2.01657 2.11612 2.06358 2.09072 2.12888 2.06911 2.08799 2.12606 2.13194 2.04791 2.10307 2.10594 2.06175 2.11520 2.08622 2.10474 2.09167 2.08615 2.10635 2.09007 2.13358 1.95549 2.18844 -0.10084 -3.13381 -0.54566 2.49900 2.63989 -0.59865 -0.14842 2.94962 2.95430 -0.23084 0.11984 -3.06530 -2.99055 0.10750 3.04487 -0.19330 -0.13869 2.90632 0.11894 -3.07549 -2.98901 0.09975 -0.18475 3.05917 2.91080 -0.12847 3.08471 -0.04842 -0.01121 3.13885 -0.00173 3.13892 3.08845 -0.05409 3.10386 -0.04612 0.01746 -3.13251 -0.00659 -3.14030 3.07233 -0.06138 0.07280 -3.09365 -2.98363 0.13311 -0.50494 2.74936 2.54333 -0.48556 -2.97839 0.13779 0.06809 -3.09891 -0.06924 3.10816 3.07331 -0.03247 -0.06049 3.11892 3.07303 -0.03075 0.03439 3.14044 -3.08157 0.02448 0.03109 3.13523 -3.08430 0.01983 -0.00015 -0.00006 -0.00002 -0.00009 -0.00028 -0.00016 -0.00007 -0.00013 -0.00011 -0.00021 -0.00009 -0.00013 -0.00002 -0.00010 0.00000 -0.00003 -0.00007 -0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00004 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00005 -0.00015 0.00013 0.00001 0.00002 -0.00008 0.00006 0.00003 -0.00008 0.00005 -0.00001 0.00000 0.00001 -0.00002 -0.00004 0.00006 0.00000 0.00003 -0.00002 0.00001 -0.00011 0.00010 -0.00005 0.00003 0.00002 -0.00004 0.00001 0.00003 0.00001 0.00000 0.00000 -0.00004 0.00001 0.00003 -0.00004 0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00003 0.00003 -0.00010 -0.00013 -0.00014 0.00010 0.00009 -0.00003 -0.00006 0.00002 -0.00001 0.00015 0.00009 0.00012 0.00006 -0.00008 -0.00006 -0.00003 -0.00001 -0.00012 -0.00007 -0.00009 -0.00004 0.00002 0.00003 -0.00002 0.00000 0.00020 -0.00022 0.00027 -0.00015 -0.00004 0.00001 -0.00012 -0.00006 -0.00021 0.00020 -0.00026 0.00016 0.00005 0.00000 0.00011 0.00005 -0.00001 0.00001 -0.00001 0.00001 0.00004 -0.00008 0.00006 -0.00007 0.00004 0.00001 0.00003 -0.00001 0.00001 0.00004 -0.00005 -0.00002 -0.00002 -0.00002 0.00004 0.00003 0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 0.00002 0.00002 -0.00006 -0.00012 0.00007 -0.00032 -0.00018 -0.00028 -0.00024 -0.00023 0.00001 -0.00010 0.00019 -0.00025 -0.00013 0.00003 -0.00010 -0.00006 -0.00018 0.00017 0.00015 -0.00007 -0.00002 -0.00010 0.00002 0.00001 0.00002 0.00003 -0.00014 0.00001 0.00000 -0.00009 -0.00045 0.00009 0.00043 -0.00006 -0.00007 0.00018 0.00000 -0.00006 0.00001 -0.00011 -0.00016 0.00021 -0.00002 -0.00002 0.00007 -0.00004 0.00001 0.00003 -0.00012 -0.00009 0.00023 -0.00067 0.00058 0.00002 -0.00006 -0.00009 0.00015 0.00000 -0.00018 0.00019 -0.00002 0.00005 -0.00004 -0.00006 0.00010 -0.00005 0.00010 0.00003 -0.00014 0.00004 0.00001 -0.00006 -0.00033 0.00043 -0.00005 0.00041 -0.00007 0.00142 0.00054 -0.00026 -0.00114 -0.00086 -0.00226 0.00079 -0.00062 0.00314 0.00171 0.00183 0.00039 -0.00242 -0.00205 -0.00065 -0.00028 -0.00174 -0.00109 -0.00065 0.00000 0.00053 0.00143 -0.00096 -0.00006 0.00377 -0.00411 0.00528 -0.00260 0.00012 0.00058 -0.00158 -0.00112 -0.00426 0.00355 -0.00494 0.00287 0.00011 -0.00082 0.00088 -0.00005 0.00041 0.00036 0.00010 0.00005 -0.00010 -0.00058 0.00024 -0.00024 0.00092 0.00074 0.00002 -0.00016 -0.00036 -0.00012 -0.00083 -0.00058 -0.00016 0.00024 0.00079 0.00120 0.00010 -0.00014 0.00015 -0.00009 0.00010 -0.00030 0.00029 -0.00011 0.00007 0.00020 -0.00013 0.00052 0.00023 0.00046 0.00024 0.00006 -0.00026 -0.00011 -0.00044 0.00026 0.00019 -0.00013 0.00022 0.00009 0.00022 -0.00032 -0.00031 0.00013 0.00003 0.00019 -0.00005 0.00001 -0.00002 -0.00004 0.00022 -0.00003 -0.00001 -0.00009 0.00042 0.00007 -0.00072 0.00011 -0.00004 -0.00010 0.00010 -0.00025 0.00018 -0.00003 0.00019 -0.00014 0.00003 -0.00010 0.00008 0.00009 0.00003 -0.00008 0.00010 -0.00013 0.00003 0.00086 -0.00076 -0.00004 -0.00001 0.00017 -0.00016 0.00002 0.00029 -0.00030 -0.00005 -0.00008 0.00015 -0.00001 -0.00013 0.00012 -0.00008 -0.00009 0.00016 -0.00001 -0.00002 0.00006 0.00066 -0.00056 0.00026 0.00079 -0.00267 -0.00411 -0.00334 0.00137 0.00214 0.00081 0.00170 -0.00027 0.00062 -0.00080 -0.00018 0.00007 0.00069 0.00156 0.00146 0.00040 0.00030 -0.00053 -0.00027 -0.00121 -0.00095 -0.00008 -0.00086 0.00086 0.00009 0.00494 0.00047 0.00427 -0.00019 -0.00121 -0.00059 -0.00047 0.00015 -0.00438 0.00005 -0.00464 -0.00022 0.00096 0.00123 0.00126 0.00154 -0.00096 -0.00028 -0.00086 -0.00018 0.00156 -0.00205 0.00146 -0.00215 -0.00010 -0.00073 0.00070 0.00008 0.00063 0.00099 -0.00001 0.00036 -0.00010 -0.00094 -0.00038 -0.00122 0.00044 0.00007 -0.00025 -0.00062 -0.00072 0.00011 -0.00007 0.00076 0.00000 0.00008 -0.00006 0.00020 0.00006 0.00018 0.00000 -0.00018 -0.00025 -0.00021 -0.00026 0.00001 0.00005 -0.00010 0.00013 0.00002 0.00004 -0.00015 -0.00016 0.00007 0.00001 0.00009 -0.00003 0.00002 0.00000 -0.00002 0.00009 -0.00003 -0.00001 -0.00017 -0.00003 0.00015 -0.00029 0.00005 -0.00011 0.00008 0.00010 -0.00031 0.00019 -0.00013 0.00003 0.00007 0.00002 -0.00012 0.00015 0.00004 0.00004 -0.00005 -0.00002 -0.00022 0.00026 0.00019 -0.00018 -0.00002 -0.00007 0.00008 -0.00001 0.00001 0.00010 -0.00011 -0.00007 -0.00003 0.00011 -0.00007 -0.00003 0.00007 0.00001 -0.00006 0.00003 0.00003 -0.00001 0.00000 0.00033 -0.00013 0.00021 0.00121 -0.00273 -0.00269 -0.00281 0.00112 0.00100 -0.00005 -0.00056 0.00052 0.00000 0.00234 0.00153 0.00189 0.00108 -0.00085 -0.00059 -0.00024 0.00002 -0.00227 -0.00136 -0.00186 -0.00094 0.00044 0.00057 -0.00011 0.00002 0.00870 -0.00364 0.00956 -0.00279 -0.00109 -0.00001 -0.00205 -0.00098 -0.00863 0.00360 -0.00958 0.00265 0.00107 0.00042 0.00215 0.00149 -0.00055 0.00007 -0.00076 -0.00013 0.00146 -0.00263 0.00170 -0.00239 0.00082 0.00002 0.00072 -0.00008 0.00027 0.00088 -0.00083 -0.00022 -0.00025 -0.00069 0.00042 -0.00002 0.00054 -0.00007 -0.00010 -0.00071 -0.00062 -0.00018 0.00022 0.00065 2.38180 2.64770 1.88124 2.36352 2.43827 2.43807 2.79430 2.83916 2.70700 2.67934 2.70598 2.66947 2.82694 2.64857 2.83662 2.64733 2.69749 2.82458 2.68405 2.67493 2.06870 2.67805 2.06853 2.66282 2.06902 2.66029 2.06686 2.06772 2.06721 1.90958 2.16686 2.05305 2.06220 1.87333 2.35228 2.05702 1.88558 2.37313 2.02377 1.91373 2.15037 2.21812 1.90407 2.15798 2.21980 2.22935 2.21741 1.83641 2.06857 2.21067 2.00034 2.14653 2.01639 2.11609 2.06351 2.09080 2.12888 2.06913 2.08809 2.12594 2.13187 2.04788 2.10318 2.10588 2.06172 2.11528 2.08623 2.10469 2.09170 2.08618 2.10634 2.09007 2.13390 1.95536 2.18865 -0.09963 -3.13655 -0.54835 2.49619 2.64100 -0.59765 -0.14847 2.94906 2.95481 -0.23084 0.12219 -3.06376 -2.98865 0.10858 3.04402 -0.19389 -0.13893 2.90634 0.11667 -3.07684 -2.99087 0.09880 -0.18431 3.05974 2.91069 -0.12844 3.09341 -0.05206 -0.00165 3.13606 -0.00282 3.13891 3.08639 -0.05506 3.09522 -0.04252 0.00789 -3.12986 -0.00553 -3.13988 3.07447 -0.05988 0.07225 -3.09358 -2.98438 0.13297 -0.50347 2.74673 2.54504 -0.48795 -2.97756 0.13781 0.06881 -3.09900 -0.06897 3.10904 3.07248 -0.03269 -0.06074 3.11823 3.07345 -0.03077 0.03493 3.14038 -3.08168 0.02377 0.03048 3.13505 -3.08409 0.02049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000276 0.000081 0.008401 0.001378 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.692345e-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 2 2 3 4 5 6 7 7 7 8 8 9 9 10 10 12 12 13 14 14 15 15 16 16 17 17 18 19 11 20 27 20 6 6 13 8 9 12 10 13 11 14 11 15 16 20 17 18 21 19 22 18 23 19 24 25 26 1.2604 1.4011 0.9955 1.2506 1.2902 1.2901 1.4787 1.5025 1.4326 1.418 1.4321 1.4126 1.4959 1.4016 1.501 1.4009 1.4274 1.4948 1.4204 1.4155 1.0947 1.4171 1.0946 1.4091 1.0949 1.4078 1.0937 1.0942 1.0939 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 20 4 4 5 8 8 9 7 7 10 7 7 11 8 8 11 1 1 9 7 7 16 6 6 8 9 9 18 10 10 19 12 12 18 13 13 19 14 14 16 15 15 17 2 2 3 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 27 5 13 13 9 12 12 10 13 13 11 14 14 11 15 15 9 10 10 16 20 20 8 17 17 18 21 21 19 22 22 18 23 23 19 24 24 16 25 25 17 26 26 3 12 12 109.4207 124.1535 117.6226 118.1716 107.3311 134.7818 117.8539 108.0299 135.9878 115.9424 109.656 123.2053 127.085 109.0939 123.6502 127.1769 127.7302 127.0463 105.2216 118.5216 126.6749 114.5963 122.9762 115.5408 121.2445 118.2343 119.7896 121.9761 118.5515 119.6328 121.8141 122.1512 117.3365 120.4969 120.6617 118.1296 121.1923 119.5314 120.593 119.8439 119.5274 120.6851 119.7522 122.245 112.0412 125.3884 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 27 27 4 4 5 5 9 9 12 12 8 8 12 12 8 8 9 9 7 7 13 13 7 7 10 10 7 7 14 14 7 7 11 11 8 8 15 15 8 8 11 11 7 7 20 20 7 7 16 16 6 6 8 8 9 9 21 21 10 10 22 22 12 12 23 23 13 13 24 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 20 20 13 13 13 13 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 3 12 8 17 8 17 10 13 10 13 11 14 11 14 16 20 16 20 11 15 11 15 6 17 6 17 1 10 1 10 18 21 18 21 1 9 1 9 19 22 19 22 18 23 18 23 2 3 2 3 19 24 19 24 16 25 16 25 17 26 17 26 14 25 14 25 15 26 15 -5.7775 -179.5542 -31.2637 143.1819 151.2544 -34.3 -8.504 169.0011 169.2688 -13.2261 6.8665 -175.6285 -171.3456 6.1593 174.4585 -11.0754 -7.9463 166.5199 6.8146 -176.2125 -171.2579 5.715 -10.5851 175.2777 166.7765 -7.3606 176.7409 -2.7743 -0.6421 179.8427 -0.0993 179.8468 176.9549 -3.099 177.8379 -2.6425 1.0006 -179.4798 -0.3778 -179.9257 176.0313 -3.5166 4.1711 -177.2531 -170.9493 7.6265 -28.9309 157.5265 145.7222 -27.8204 -170.649 7.895 3.9013 -177.5547 -3.9673 178.0845 176.0878 -1.8603 -3.4657 178.7009 176.0719 -1.7616 1.9705 179.9342 -176.5612 1.4025 1.7815 179.6353 -176.7174 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 262.15349999999984 AuxInfo=1/0/N:18,19,14,15,16,17,9,10,12,13,7,8,11,20,6,1,2,3,4,5/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,19.1,20.1/rA:27O1OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4s5;;s7;s7;s8;s1s9s10;s7;s6s8;s9;s10;s12;s13;s14s16;s15s17;s2s3s12;s14;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.195590 0.000000 7.201318 2.240867 0.000000 6.305049 2.961368 3.461470 0.000000 6.997443 2.548276 4.042894 2.164566 0.000000 6.064189 2.495834 3.777955 1.217080 1.218693 0.000000 3.568291 2.878885 3.666405 3.349381 4.181723 3.260554 0.000000 3.561425 3.078996 4.465759 2.980905 3.456003 2.528851 1.490945 0.000000 2.433455 4.230078 4.848412 4.626036 5.543231 4.582709 1.434194 2.357015 0.000000 2.431568 4.392188 5.808204 4.272414 4.669492 3.800948 2.367742 1.433422 2.372145 0.000000 1.201008 5.028612 6.066235 5.156087 5.851278 4.909891 2.406262 2.400867 1.500669 1.504827 0.000000 4.796912 2.355209 2.430031 3.364674 4.241399 3.485147 1.388498 2.654971 2.421927 3.735590 3.699539 0.000000 4.781944 2.980342 4.582806 2.306910 2.318268 1.485421 2.656498 1.387433 3.725662 2.407519 3.688794 3.445577 0.000000 3.080653 4.996521 5.116878 5.570941 6.639422 5.693095 2.468996 3.681700 1.379917 3.722723 2.580551 2.837793 5.014849 0.000000 3.082526 5.279680 6.917175 4.929179 5.005403 4.293306 3.690310 2.469190 3.723121 1.379129 2.588343 5.020655 2.817340 5.040617 0.000000 5.146865 3.557988 2.901349 4.573875 5.613946 4.861493 2.421613 3.881546 2.758171 4.714644 4.245087 1.423558 4.821194 2.422161 6.074938 0.000000 5.154003 4.168877 5.935482 3.371773 2.898851 2.465349 3.893258 2.435944 4.719834 2.766501 4.257025 4.822982 1.418813 6.081439 2.425438 6.179622 0.000000 4.469463 4.715153 4.284823 5.527733 6.657816 5.794547 2.821787 4.279601 2.395486 4.718716 3.830135 2.452392 5.458480 1.410873 6.091097 1.385689 6.706054 0.000000 4.473139 5.166536 6.959028 4.554947 4.252552 3.752354 4.288833 2.828266 4.720302 2.398555 3.839399 5.460933 2.435910 6.093049 1.412452 6.701463 1.385830 6.969497 0.000000 6.109474 1.376632 1.206196 2.976839 3.466143 3.052402 2.569494 3.328095 3.833563 4.648982 4.956874 1.484235 3.569861 4.307750 5.761808 2.441517 4.938843 3.742434 5.868852 0.000000 2.913469 6.053165 6.190580 6.558834 7.639936 6.671562 3.459731 4.505478 2.155075 4.245589 2.859119 3.930301 5.873971 1.093081 5.445044 3.416472 6.816679 2.184141 6.640537 5.397854 0.000000 2.917109 6.293966 7.907324 5.985837 6.085200 5.384155 4.515752 3.459522 4.248358 2.154161 2.868556 5.883452 3.910321 5.446711 1.093554 6.811762 3.418705 6.640242 2.184546 6.739337 5.647759 0.000000 6.238113 3.838733 2.568849 4.990377 5.996937 5.370184 3.404031 4.799989 3.855587 5.747318 5.340479 2.169515 5.579948 3.420116 7.089275 1.097451 6.976356 2.157495 7.620560 2.582584 4.328899 7.865925 0.000000 6.243740 4.557602 6.318862 3.578242 2.696224 2.634519 4.808172 3.416527 5.749959 3.861935 5.350389 5.576322 2.172209 7.093456 3.422875 6.974220 1.095474 7.622805 2.158690 5.442849 7.868702 4.330789 7.679208 0.000000 5.210519 5.648752 4.943021 6.488769 7.674190 6.826867 3.912281 5.366795 3.385391 5.746566 4.736973 3.440478 6.543230 2.168879 7.107458 2.153437 7.794091 1.091076 8.034054 4.592709 2.512652 7.591462 2.488776 8.709668 0.000000 5.213276 6.120512 7.975560 5.445964 4.964112 4.615991 5.376426 3.919230 5.748121 3.387544 4.745917 6.546071 3.427209 7.109085 2.169945 7.789906 2.153029 8.034056 1.091476 6.902799 7.591109 2.511416 8.707974 2.490973 9.091018 0.000000 7.170847 1.003087 2.382383 3.255706 2.411930 2.778555 3.865026 3.947859 5.230484 5.271196 6.002518 3.257985 3.579110 5.971002 6.040412 4.358144 4.622824 5.595950 5.742818 1.996891 7.034429 7.076623 4.450630 4.792575 6.474577 6.616673 0.000000 0.4410921 0.4257861 0.2306941 -14.23892 -10.04905 -10.01323 -9.98846 -9.96736 -9.96248 -9.95526 -9.95240 -9.94483 -9.94426 -9.94410 -9.94104 -9.94076 -9.93927 -9.93629 -1.19235 -1.04616 -1.02192 -1.01252 -0.95867 -0.85680 -0.82400 -0.77479 -0.75864 -0.73728 -0.69934 -0.66282 -0.64178 -0.62919 -0.59340 -0.57979 -0.54510 -0.52676 -0.52138 -0.49876 -0.49256 -0.47929 -0.46820 -0.46457 -0.44808 -0.43651 -0.42986 -0.42524 -0.42086 -0.41744 -0.40456 -0.39598 -0.37056 -0.36540 -0.36372 -0.35906 -0.35740 -0.34859 -0.33792 -0.30382 -0.29718 -0.28624 -0.28215 -0.27373 -0.26760 -0.25248 -0.24676 -0.23921 -0.23218 -0.13979 -0.13157 -0.10494 -0.07161 -0.04721 -0.02288 0.00163 0.04050 0.05436 0.08473 0.08794 0.09658 0.10587 0.10929 0.11244 0.11928 0.12909 0.14132 0.16139 0.16543 0.17032 0.17350 0.18759 0.20234 0.21026 0.21438 0.21961 0.23008 0.23881 0.24265 0.25091 0.25430 0.25695 0.26717 0.26869 0.28018 0.28948 0.29990 0.30602 0.31637 0.32382 0.33204 0.33325 0.34132 0.34374 0.34857 0.35187 0.35381 0.36474 0.36885 0.37646 0.39492 0.39848 0.40608 0.41080 0.41411 0.41936 0.43292 0.43830 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13245 0.85918 0.97766 0.83604 1.10648 1.33439 0.96189 0.18366 0.38252 0.32809 1.13229 0.85944 0.94514 0.89478 1.14494 1.14211 1.18466 0.37470 0.34514 0.42765 1.13245 0.85920 0.97388 0.84145 1.13066 1.16791 1.11159 0.23395 0.36685 0.36798 1.13262 0.85887 0.98497 0.91649 1.35605 1.02547 0.96086 0.41034 0.29897 0.20846 1.13260 0.85891 0.98147 0.91530 1.17870 1.04509 1.12466 0.31422 0.31681 0.30951 1.15950 0.83053 0.89852 0.58551 1.02809 0.97644 0.97282 0.18648 0.24241 0.11189 1.17431 0.81363 0.75231 0.47414 0.93766 0.90193 0.77366 -0.11383 -0.12828 0.19263 1.17430 0.81366 0.75340 0.46171 0.92531 0.91355 0.78012 -0.12733 -0.09671 0.20034 1.17430 0.81370 0.75111 0.45860 0.90343 0.93670 0.78925 -0.21274 -0.05352 0.23578 1.17431 0.81368 0.75168 0.47619 0.90385 0.93386 0.78706 -0.24745 -0.02190 0.23448 1.17451 0.81359 0.79053 0.31138 0.89118 0.93202 0.69858 0.10189 0.42206 0.16372 1.17427 0.81382 0.75295 0.44701 0.89895 0.93009 0.80915 -0.09766 -0.11846 0.20174 1.17432 0.81376 0.76437 0.37127 0.78747 0.95791 0.84713 -0.02671 -0.15085 0.17503 1.17437 0.81394 0.75561 0.58424 0.96086 0.93493 0.72680 0.19364 0.08259 0.20230 1.17436 0.81394 0.75428 0.59023 0.96591 0.92551 0.73347 0.19580 0.08503 0.20107 1.17440 0.81394 0.75812 0.55973 0.96004 0.91946 0.72967 0.14043 0.09775 0.21386 1.17437 0.81399 0.75610 0.55365 0.94436 0.92399 0.75434 0.10335 0.11421 0.21820 1.17437 0.81410 0.75638 0.52392 0.91850 0.95069 0.75474 -0.06178 0.15336 0.23256 1.17438 0.81410 0.75623 0.52872 0.91675 0.94733 0.75836 -0.03543 0.11814 0.22980 1.17452 0.81376 0.80442 0.22014 0.93794 0.78454 0.76816 0.14915 0.14889 0.13181 0.51235 0.20153 0.51162 0.20111 0.50912 0.21681 0.50911 0.22556 0.51554 0.23504 0.51472 0.23483 0.46023 0.13545 2.1323 -0.8285 -1.3226 2.6424 -129.7981 -89.4052 -116.0683 -2.8561 5.8732 1.0616 -18.0409 22.3520 -4.3111 -2.8561 5.8732 1.0616 -2.0284 -2.8963 -7.3585 43.3614 -30.5105 -24.5512 0.7495 -1.6272 4.5044 7.1041 -3035.6056 -2401.6659 -272.8414 9.7528 92.0894 -0.7992 2.9656 29.3402 -31.9356 -924.4604 -476.5082 -562.1044 1.6593 -8.8116 10.2083 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 0 262.15349999999984 AuxInfo=1/0/N:18,19,14,15,16,17,9,10,12,13,7,8,11,20,6,1,2,3,4,5/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,19.1,20.1/rA:27O1OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4s5;;s7;s7;s8;s1s9s10;s7;s6s8;s9;s10;s12;s13;s14s16;s15s17;s2s3s12;s14;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.278590 0.000000 7.290100 2.323090 0.000000 6.282704 2.838385 3.317618 0.000000 7.194256 3.164936 4.616533 2.279913 0.000000 6.110926 2.702423 4.011977 1.290246 1.290079 0.000000 3.613425 2.935484 3.725017 3.167901 4.483833 3.310557 0.000000 3.607017 3.153607 4.564268 2.914383 3.636091 2.540833 1.502514 0.000000 2.476680 4.272760 4.882668 4.468314 5.807062 4.615727 1.432614 2.364820 0.000000 2.474093 4.449401 5.891955 4.249253 4.781904 3.794109 2.374946 1.432080 2.381148 0.000000 1.260391 5.061052 6.107203 5.060986 6.014923 4.905199 2.394141 2.389600 1.495922 1.501006 0.000000 4.864074 2.401915 2.442054 3.112859 4.649895 3.582274 1.417955 2.696224 2.441553 3.772408 3.714760 0.000000 4.836025 3.105109 4.747341 2.370736 2.377401 1.478684 2.702955 1.412616 3.760740 2.411704 3.693808 3.524806 0.000000 3.114768 5.051583 5.137510 5.401195 6.966524 5.761048 2.493233 3.714524 1.401616 3.750738 2.594404 2.866798 5.078228 0.000000 3.108879 5.369406 7.043811 5.008215 5.036502 4.293878 3.724670 2.497337 3.749773 1.400891 2.599385 5.086535 2.830837 5.081967 0.000000 5.200818 3.604620 2.880501 4.318180 6.031473 4.958228 2.445621 3.917330 2.774415 4.745628 4.256697 1.427430 4.896681 2.440357 6.131510 0.000000 5.202833 4.290353 6.107318 3.539443 2.796191 2.452603 3.940095 2.468725 4.756171 2.781473 4.268431 4.902802 1.420423 6.142268 2.440586 6.254727 0.000000 4.510944 4.779775 4.289099 5.317129 7.052034 5.890021 2.856215 4.323202 2.417690 4.754261 3.846022 2.482709 5.539383 1.415475 6.145448 1.409096 6.783991 0.000000 4.507888 5.285322 7.127516 4.720812 4.199663 3.760367 4.341346 2.872238 4.759595 2.422473 3.855077 5.547845 2.457426 6.151171 1.417114 6.779819 1.407777 7.045259 0.000000 6.179037 1.401060 1.250619 2.752592 3.973621 3.208816 2.603240 3.378789 3.856943 4.689504 4.973368 1.494783 3.668869 4.342342 5.835653 2.459292 5.037835 3.782862 5.970590 0.000000 2.911366 6.100779 6.213652 6.401746 7.934602 6.721817 3.474217 4.521368 2.165063 4.252457 2.858479 3.960261 5.917503 1.094706 5.457099 3.445556 6.853427 2.200706 6.668427 5.432757 0.000000 2.900618 6.370558 8.012339 6.060528 6.113989 5.384029 4.529069 3.475458 4.248675 2.162665 2.860366 5.928298 3.924142 5.454281 1.094631 6.841943 3.444468 6.661297 2.200437 6.795912 5.622065 0.000000 6.288821 3.868085 2.509811 4.720732 6.438777 5.474876 3.422973 4.831112 3.868970 5.773305 5.348388 2.161412 5.653298 3.437286 7.142156 1.094880 7.049737 2.179500 7.696953 2.586007 4.362060 7.893266 0.000000 6.290306 4.683751 6.497047 3.783986 2.447597 2.604704 4.847409 3.440764 5.779446 3.874592 5.358009 5.648186 2.163010 7.147972 3.441239 7.042843 1.093690 7.694720 2.184680 5.540425 7.900402 4.366203 7.747553 0.000000 5.259514 5.706046 4.925612 6.273730 8.076781 6.924981 3.949835 5.414293 3.417952 5.789267 4.765762 3.466544 6.626965 2.185713 7.167396 2.171953 7.875283 1.094202 8.113751 4.626538 2.552288 7.617785 2.509368 8.784123 0.000000 5.253457 6.241382 8.149545 5.641436 4.848245 4.617261 5.432474 3.965830 5.793490 3.421917 4.773514 6.635994 3.445481 7.171896 2.187948 7.871820 2.169558 8.113473 1.093931 7.007103 7.623187 2.552603 8.787675 2.517185 9.174515 0.000000 7.261290 0.995537 2.404374 3.185670 3.132169 3.037926 3.910475 4.040935 5.261485 5.353060 6.041923 3.265100 3.743311 5.998870 6.171727 4.354120 4.806790 5.617305 5.920082 1.970181 7.057736 7.196715 4.418521 4.998030 6.481378 6.803792 0.000000 0.4216429 0.4202363 0.2235529 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= 210 210 210 210 210 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 9045 NPrTT= 48027 LenC2= 8171 LenP2D= 27523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.30D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 210 210 210 210 210 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -966.841325060376 -966.147147865647 0.694177194729 -964.918965953880 1.228181911767 -967.057553025026 -2.138587071146 -967.222799813515 -0.165246788490 -967.209322845555 0.013476967960 -967.250350081610 -0.041027236055 -967.279665045336 -0.029314963726 -967.279861247209 -0.000196201872 -967.279981797931 -0.000120550722 -967.279998096993 -0.000016299062 -967.279988370793 0.000009726200 -967.279986728316 0.000001642477 -967.279988753734 -0.000002025417 -967.279988783699 -0.000000029965 -967.279988882211 -0.000000098512 -967.279988910471 -0.000000028260 -967.279988911816 -0.000000001345 -967.279988911839 -0.000000000023 -967.279988911879 -0.000000000040 -967.279988911889 -0.000000000010 -967.279988912 21 9.642314349019e+02 -5.270162617001e+03 1.834202937554e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754155. IVT= 158560 IEndB= 158560 NGot= 402653184 MDV= 137868110 LenX= 137868110 LenY= 137821873 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.38921467e-01 -3.25961882e-01 -5.20352134e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.086800333 0.012911145 -0.001999366 0.004045355 -0.014423796 -0.020898678 -0.054466924 0.040546633 0.024934411 -0.019836757 0.049856457 0.081490410 -0.060397609 -0.051084207 -0.053655838 0.072248315 -0.009361404 -0.022006718 0.017659610 -0.007928384 0.000122718 0.007719937 0.010796014 0.000227245 -0.002820543 -0.011776994 -0.000288045 -0.007294170 0.009602118 0.000904124 -0.084357534 -0.012551327 0.001803608 -0.014382621 0.013483027 0.003225964 0.002135122 -0.012300532 -0.003489196 0.006247861 0.012111607 0.000283463 0.010074669 -0.010476045 -0.000916865 -0.014325766 0.000460685 0.000308594 -0.019024127 -0.001774774 0.002167661 0.010383205 0.011939896 0.003143192 0.014346596 -0.007428076 -0.003355501 0.037050961 -0.026775943 -0.015890251 0.001687212 -0.000641848 -0.000209744 0.000944913 0.001072438 0.000158917 0.000657159 -0.002039854 -0.000697547 -0.000316106 0.000842641 0.000517526 -0.000646415 0.002454968 -0.000123058 -0.000405858 -0.002282431 0.000213783 0.006273181 0.004767985 0.004029192 0.086800333 0.025014616 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -967.308715355913 -967.308805307160 -0.000089951248 -967.308779669538 0.000025637622 -967.308806062743 -0.000026393204 -967.308807039525 -0.000000976782 -967.308807254140 -0.000000214615 -967.308807260169 -0.000000006029 -967.308807260574 -0.000000000405 -967.308807260698 -0.000000000124 -967.308807260769 -0.000000000071 -967.308807260760 0.000000000008 -967.308807261 11 9.629875940016e+02 -5.224553709113e+03 1.812291556012e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754155. IVT= 158560 IEndB= 158560 NGot= 402653184 MDV= 137868110 LenX= 137868110 LenY= 137821873 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V -18.823488 -18.816771 -18.815626 -18.788081 -18.779416 -14.226467 -10.054996 -10.016922 -9.997927 -9.977013 -9.969475 -9.961954 -9.957474 -9.953304 -9.952556 -9.951090 -9.946987 -9.946530 -9.945756 -9.942734 -1.126159 -1.030119 -0.979241 -0.970222 -0.950403 -0.855553 -0.821160 -0.775497 -0.757340 -0.734776 -0.699399 -0.663351 -0.642410 -0.629047 -0.592398 -0.578095 -0.545019 -0.525344 -0.502943 -0.496332 -0.485962 -0.475732 -0.465271 -0.459864 -0.446102 -0.434060 -0.427611 -0.423794 -0.420904 -0.415457 -0.398791 -0.392443 -0.368958 -0.365506 -0.361180 -0.360842 -0.352399 -0.348063 -0.340684 -0.298678 -0.289690 -0.284040 -0.279902 -0.271024 -0.266111 -0.250636 -0.246866 -0.242560 -0.233387 -0.156162 -0.145726 -0.107581 -0.076364 -0.054891 -0.030474 -0.008227 0.033062 0.041517 0.074318 0.081404 0.088272 0.098727 0.103618 0.110177 0.112815 0.125058 0.129311 0.144657 0.155693 0.163697 0.167035 0.173547 0.182383 0.197618 0.202853 0.207077 0.215251 0.230900 0.232603 0.240726 0.242039 0.251497 0.257182 0.264025 0.270849 0.286487 0.295826 0.302226 0.305840 0.316575 0.325344 0.330160 0.335882 0.339116 0.343597 0.346921 0.351575 0.356106 0.364550 0.366459 0.375680 0.385148 0.397513 0.400761 0.405632 0.410719 0.425112 0.436449 0.439463 0.452232 0.464569 0.472364 0.485248 0.502514 0.513910 0.518282 0.528598 0.530127 0.542867 0.548444 0.567541 0.575874 0.586106 0.595075 0.601188 0.618532 0.633661 0.638773 0.648579 0.657609 0.678451 0.714036 0.715030 0.722254 0.741729 0.772169 0.779164 0.789331 0.795659 0.807005 0.829002 0.852875 0.876421 0.882810 0.892599 0.901951 0.919441 0.927066 0.933885 0.944662 0.955135 0.970021 1.000374 1.020674 1.037173 1.056062 1.077887 1.109777 1.135048 1.144787 1.153154 1.191956 1.199269 1.227039 1.232557 1.255971 1.323227 1.415639 1.430554 1.553653 1.658197 1.674251 1.695618 1.773891 22.202231 22.425052 22.476066 22.495403 22.544931 22.574704 22.577431 22.594450 22.653390 22.668773 22.677812 22.714227 22.756785 22.767539 31.319124 41.428662 41.481218 41.520140 41.527676 41.550699 29.115807 29.116676 29.116303 29.116774 29.116759 22.046951 15.956148 15.953780 15.953361 15.952705 15.952933 15.953281 15.953977 15.953147 15.951693 15.955416 15.952508 15.952326 15.954232 15.955382 2.495874 2.510549 2.647248 2.823786 2.848504 1.556160 1.557798 1.671989 1.714574 1.688044 1.700559 1.987319 1.620493 1.798205 1.640859 1.521458 1.863234 2.044363 1.583596 1.746038 1.601768 1.734023 1.623937 1.947237 1.732409 1.544553 1.944049 1.495805 1.564128 1.561647 1.739766 1.886582 1.577797 1.627428 1.751780 1.317480 1.523390 1.605450 1.752953 1.171771 2.374413 2.476593 1.618192 2.148852 1.731957 2.385863 2.323834 1.369763 2.359569 2.334386 1.848027 1.895076 1.737260 1.680416 1.857914 1.980386 1.651246 2.719647 2.089669 1.673701 1.759288 1.711073 1.318685 1.489234 1.690220 1.432317 1.896888 2.454920 1.739483 1.111272 2.058566 2.198747 1.993144 1.956217 1.667692 1.796561 1.827625 1.333485 1.667687 1.366312 1.881641 1.536275 2.089830 1.443730 1.553059 2.028832 1.592925 1.447360 1.932427 2.278399 1.997876 1.707111 1.778487 1.471059 1.530196 1.785599 1.694259 2.096803 1.787988 1.936039 2.151713 2.322716 2.243629 1.700607 2.033200 1.896244 1.849811 1.876403 2.078150 2.063660 2.610121 1.870293 1.972472 1.831064 2.400514 1.973898 2.238351 2.169675 2.468166 2.558032 2.073340 2.276864 3.178488 3.112192 2.461097 2.630152 2.337617 2.877910 2.242715 2.523084 2.639483 2.446164 2.500759 2.364659 2.555038 2.565680 2.477847 2.857044 2.551830 2.206270 2.349011 2.841915 2.565730 2.420331 2.756589 2.714686 2.931287 2.882451 2.858456 2.855136 2.865529 2.874259 2.831095 2.798068 2.767674 2.903868 2.856528 2.899233 2.652745 2.795685 2.910508 2.955798 2.981699 3.171058 2.866096 2.829186 3.675677 3.024477 3.055201 4.810044 5.092219 5.146675 5.277916 5.314987 57.415114 57.406297 57.403363 57.411226 57.412848 57.404323 57.406319 57.404872 57.404853 57.400073 57.391178 57.397735 57.384599 57.384436 80.067296 105.855395 105.846928 105.842370 105.839977 105.839653 9.629875940016D+02 PT3577.300S Sat Oct 7 12:42:32 2017 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 O O O O O N C C C C C C C C C C C C C C H H H H H H H -0.102363 -0.450875 -0.185918 -0.153102 -0.177266 0.007798 0.221844 0.201655 0.203390 0.194229 -0.299436 0.188158 0.286315 -0.429274 -0.439610 -0.367408 -0.356557 -0.216861 -0.208389 0.066681 0.286125 0.287277 0.274067 0.265336 0.249416 0.250447 0.404322 0.00000 -14.22647 -10.05500 -10.01692 -9.99793 -9.97701 -9.96947 -9.96195 -9.95747 -9.95330 -9.95256 -9.95109 -9.94699 -9.94653 -9.94576 -9.94273 -1.12616 -1.03012 -0.97924 -0.97022 -0.95040 -0.85555 -0.82116 -0.77550 -0.75734 -0.73478 -0.69940 -0.66335 -0.64241 -0.62905 -0.59240 -0.57810 -0.54502 -0.52534 -0.50294 -0.49633 -0.48596 -0.47573 -0.46527 -0.45986 -0.44610 -0.43406 -0.42761 -0.42379 -0.42090 -0.41546 -0.39879 -0.39244 -0.36896 -0.36551 -0.36118 -0.36084 -0.35240 -0.34806 -0.34068 -0.29868 -0.28969 -0.28404 -0.27990 -0.27102 -0.26611 -0.25064 -0.24687 -0.24256 -0.23339 -0.15616 -0.14573 -0.10758 -0.07636 -0.05489 -0.03047 -0.00823 0.03306 0.04152 0.07432 0.08140 0.08827 0.09873 0.10362 0.11018 0.11281 0.12506 0.12931 0.14466 0.15569 0.16370 0.16703 0.17355 0.18238 0.19762 0.20285 0.20708 0.21525 0.23090 0.23260 0.24073 0.24204 0.25150 0.25718 0.26403 0.27085 0.28649 0.29583 0.30223 0.30584 0.31658 0.32534 0.33016 0.33588 0.33912 0.34360 0.34692 0.35157 0.35611 0.36455 0.36646 0.37568 0.38515 0.39751 0.40076 0.40563 0.41072 0.42511 0.43645 0.43946 0.45223 0.46457 0.47236 0.48525 0.50251 0.51391 0.51828 0.52860 0.53013 0.54287 0.54844 0.56754 0.57587 0.58611 0.59508 0.60119 0.61853 0.63366 0.63877 0.64858 0.65761 0.67845 0.71404 0.71503 0.72225 0.74173 0.77217 0.77916 0.78933 0.79566 0.80700 0.82900 0.85287 0.87642 0.88281 0.89260 0.90195 0.91944 0.92707 0.93388 0.94466 0.95513 0.97002 1.00037 1.02067 1.03717 1.05606 1.07789 1.10978 1.13505 1.14479 1.15315 1.19196 1.19927 1.22704 1.23256 1.25597 1.32323 1.41564 1.43055 1.55365 1.65820 1.67425 1.69562 1.77389 22.20223 22.42505 22.47607 22.49540 22.54493 22.57470 22.57743 22.59445 22.65339 22.66877 22.67781 22.71423 22.75679 22.76754 31.31912 41.42866 41.48122 41.52014 41.52768 41.55070 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 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12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13256 0.85910 0.98164 0.86226 1.06667 1.33330 0.95535 0.20966 0.40115 0.34199 1.13235 0.85939 0.95003 0.90085 1.13164 1.14280 1.17579 0.35612 0.36901 0.42175 1.13255 0.85913 0.97777 0.86234 1.12582 1.13835 1.10707 0.26415 0.36825 0.38230 1.13276 0.85880 0.99070 0.94544 1.32490 0.99632 0.96426 0.42519 0.26542 0.28689 1.13277 0.85881 0.99153 0.93397 1.16401 1.00552 1.11465 0.34291 0.28447 0.36693 1.15967 0.83048 0.89397 0.65609 0.99983 0.94886 0.95657 0.18350 0.15003 0.21014 1.17435 0.81366 0.75107 0.49595 0.93063 0.89080 0.77108 -0.12418 -0.14572 0.19508 1.17434 0.81367 0.75314 0.48184 0.92111 0.90762 0.76792 -0.10402 -0.12978 0.19372 1.17432 0.81374 0.75034 0.47057 0.90036 0.93029 0.78974 -0.22248 -0.05635 0.23681 1.17433 0.81372 0.75055 0.49041 0.90251 0.92654 0.78735 -0.25374 -0.01942 0.23563 1.17458 0.81362 0.78849 0.35154 0.87435 0.92409 0.68668 0.08801 0.42575 0.17969 1.17432 0.81384 0.75370 0.46424 0.88782 0.92285 0.80158 -0.10445 -0.12024 0.19784 1.17436 0.81380 0.76287 0.40446 0.77833 0.95363 0.84529 -0.03094 -0.17739 0.18156 1.17440 0.81396 0.75632 0.59076 0.96071 0.92301 0.72284 0.18755 0.08682 0.20339 1.17440 0.81395 0.75604 0.59687 0.96647 0.91680 0.72280 0.18973 0.09299 0.20050 1.17443 0.81396 0.75891 0.57380 0.95566 0.91656 0.72224 0.13865 0.09743 0.21430 1.17440 0.81398 0.75755 0.57107 0.94025 0.92728 0.73916 0.10706 0.12201 0.21300 1.17440 0.81412 0.75657 0.53514 0.90976 0.94697 0.75063 -0.05163 0.14743 0.23483 1.17440 0.81412 0.75583 0.54362 0.90826 0.94525 0.75449 -0.02772 0.10894 0.23337 1.17462 0.81378 0.80452 0.26439 0.92066 0.76842 0.75088 0.14079 0.14526 0.13263 0.51076 0.20057 0.51009 0.19854 0.50920 0.21282 0.50673 0.21290 0.51341 0.23765 0.51282 0.23596 0.46832 0.13529 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 O O O O O N C C C C C C C C C C C C C C H H H H H H H -0.143667 -0.439716 -0.217715 -0.190682 -0.195563 0.010863 0.247290 0.220420 0.212658 0.192106 -0.306797 0.208505 0.294027 -0.419747 -0.430536 -0.365927 -0.365766 -0.218222 -0.210547 0.084056 0.288676 0.291368 0.277985 0.280377 0.248939 0.251221 0.396392 0.00000 9.34732523e-01 -2.59694823e-01 -5.97440793e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3759 -0.6601 -1.5185 2.8959 -131.5174 -90.9035 -115.2393 -4.4278 7.1236 1.8081 -18.9640 21.6499 -2.6859 -4.4278 7.1236 1.8081 -3.6134 7.0349 -5.8664 55.0088 -29.0594 -28.8870 -2.2796 -3.2922 3.7320 4.7570 -3087.8691 -2536.9466 -269.8787 8.6133 110.7809 -23.2192 17.8398 30.7655 -33.4608 -979.0751 -476.9958 -580.7502 13.3228 -2.6231 15.8005 0 -967.3088073 3.961E-9 2.042E-4 -14.0992828,16.0961903,-1.9969076,-3.2919409,5.2962079,1.3442638 C01 [X(C14H7N1O5)] 0.9347325 -0.2596948 -0.5974408 @ -0.000127641 -0.000063371 0.000497476 0.000031310 0.000015435 0.000033802 0.000070257 -0.000099610 0.000054187 -0.000003255 -0.000315041 -0.000076955 0.000070278 0.000091302 0.000163144 -0.000001074 0.000332208 -0.000120607 -0.000030555 0.000072339 -0.000025854 -0.000012795 -0.000019208 0.000062230 -0.000054535 -0.000029645 0.000502200 -0.000011921 -0.000046193 0.000435313 0.000059601 0.000195518 -0.001475723 0.000126263 -0.000069354 0.000033075 0.000029016 -0.000017723 0.000038569 0.000015990 -0.000072610 0.000089415 -0.000025021 0.000013282 0.000113190 0.000053325 -0.000016359 -0.000048272 -0.000030922 0.000008550 -0.000063073 -0.000045199 -0.000064598 0.000000236 -0.000027165 0.000010014 -0.000038319 -0.000076686 0.000095163 -0.000214894 -0.000004537 -0.000008734 -0.000015534 -0.000010217 0.000002244 -0.000015412 -0.000020705 -0.000006955 0.000032716 0.000019265 -0.000005291 0.000018100 0.000002209 -0.000010766 -0.000038317 -0.000004128 0.000010021 0.000005437 0.000008841 -0.000000620 0.000053869 262.15349999999984 AuxInfo=1/0/N:18,19,14,15,16,17,9,10,12,13,7,8,11,20,6,1,2,3,4,5/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,19.1,20.1/rA:27O1OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4s5;;s7;s7;s8;s1s9s10;s7;s6s8;s9;s10;s12;s13;s14s16;s15s17;s2s3s12;s14;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000179635 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C14H7NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.15349999999984 0 1 AuxInfo=1/0/N:18,19,14,15,16,17,9,10,12,13,7,8,11,20,6,1,2,3,4,5/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,19.1,20.1/rA:27O1OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4s5;;s7;s7;s8;s1s9s10;s7;s6s8;s9;s10;s12;s13;s14s16;s15s17;s2s3s12;s14;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7922.inp" -scrdir="/scratch/" chk=000179635-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000179635 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001482 0.000208 0.008071 0.002436 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.561190e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1481.9657164921 214 508 214 69 69 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 27 27 27 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 0 262.15349999999984 AuxInfo=1/0/N:18,19,14,15,16,17,9,10,12,13,7,8,11,20,6,1,2,3,4,5/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,19.1,20.1/rA:27O1OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4s5;;s7;s7;s8;s1s9s10;s7;s6s8;s9;s10;s12;s13;s14s16;s15s17;s2s3s12;s14;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.278590 0.000000 7.290101 2.323091 0.000000 6.282704 2.838385 3.317618 0.000000 7.194257 3.164936 4.616533 2.279913 0.000000 6.110927 2.702424 4.011978 1.290246 1.290079 0.000000 3.613425 2.935484 3.725017 3.167901 4.483833 3.310557 0.000000 3.607018 3.153608 4.564267 2.914383 3.636091 2.540832 1.502513 0.000000 2.476680 4.272761 4.882668 4.468314 5.807063 4.615728 1.432615 2.364821 0.000000 2.474094 4.449402 5.891955 4.249252 4.781904 3.794109 2.374946 1.432080 2.381149 0.000000 1.260392 5.061052 6.107202 5.060985 6.014923 4.905199 2.394141 2.389600 1.495922 1.501006 0.000000 4.864075 2.401915 2.442054 3.112858 4.649894 3.582274 1.417955 2.696224 2.441554 3.772408 3.714760 0.000000 4.836025 3.105110 4.747342 2.370736 2.377402 1.478684 2.702955 1.412616 3.760741 2.411703 3.693808 3.524806 0.000000 3.114768 5.051584 5.137510 5.401195 6.966525 5.761049 2.493234 3.714524 1.401616 3.750738 2.594404 2.866799 5.078229 0.000000 3.108879 5.369406 7.043811 5.008214 5.036502 4.293878 3.724671 2.497338 3.749774 1.400891 2.599386 5.086535 2.830837 5.081968 0.000000 5.200818 3.604621 2.880502 4.318180 6.031473 4.958228 2.445621 3.917330 2.774415 4.745628 4.256697 1.427430 4.896682 2.440357 6.131510 0.000000 5.202833 4.290353 6.107318 3.539442 2.796192 2.452603 3.940095 2.468725 4.756171 2.781472 4.268431 4.902802 1.420422 6.142268 2.440586 6.254727 0.000000 4.510943 4.779775 4.289098 5.317129 7.052033 5.890021 2.856214 4.323202 2.417689 4.754261 3.846021 2.482709 5.539384 1.415475 6.145447 1.409095 6.783991 0.000000 4.507888 5.285322 7.127516 4.720812 4.199663 3.760367 4.341345 2.872238 4.759595 2.422472 3.855077 5.547845 2.457425 6.151171 1.417113 6.779819 1.407777 7.045258 0.000000 6.179038 1.401060 1.250619 2.752591 3.973620 3.208816 2.603240 3.378789 3.856944 4.689504 4.973367 1.494783 3.668870 4.342343 5.835653 2.459293 5.037834 3.782862 5.970590 0.000000 2.911366 6.100779 6.213652 6.401746 7.934603 6.721817 3.474217 4.521368 2.165062 4.252457 2.858479 3.960262 5.917503 1.094706 5.457099 3.445555 6.853427 2.200706 6.668427 5.432758 0.000000 2.900619 6.370559 8.012339 6.060528 6.113989 5.384029 4.529070 3.475459 4.248676 2.162665 2.860367 5.928299 3.924142 5.454281 1.094631 6.841943 3.444468 6.661297 2.200437 6.795913 5.622066 0.000000 6.288821 3.868084 2.509811 4.720731 6.438776 5.474876 3.422972 4.831111 3.868970 5.773305 5.348387 2.161411 5.653298 3.437287 7.142156 1.094880 7.049737 2.179500 7.696952 2.586007 4.362060 7.893266 0.000000 6.290306 4.683752 6.497047 3.783986 2.447597 2.604704 4.847408 3.440764 5.779446 3.874591 5.358009 5.648186 2.163009 7.147972 3.441238 7.042843 1.093690 7.694719 2.184680 5.540424 7.900402 4.366203 7.747553 0.000000 5.259514 5.706047 4.925612 6.273730 8.076781 6.924982 3.949835 5.414293 3.417952 5.789267 4.765762 3.466545 6.626965 2.185713 7.167396 2.171953 7.875283 1.094202 8.113751 4.626538 2.552288 7.617786 2.509369 8.784123 0.000000 5.253458 6.241382 8.149545 5.641435 4.848245 4.617260 5.432474 3.965830 5.793490 3.421916 4.773514 6.635994 3.445479 7.171896 2.187948 7.871820 2.169557 8.113472 1.093931 7.007102 7.623187 2.552604 8.787674 2.517184 9.174515 0.000000 7.261290 0.995537 2.404375 3.185670 3.132169 3.037927 3.910475 4.040935 5.261486 5.353060 6.041922 3.265099 3.743312 5.998871 6.171727 4.354121 4.806790 5.617305 5.920082 1.970181 7.057736 7.196716 4.418520 4.998030 6.481378 6.803792 0.000000 C14H7NO5 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 0 262.15349999999984 AuxInfo=1/0/N:18,19,14,15,16,17,9,10,12,13,7,8,11,20,6,1,2,3,4,5/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,19.1,20.1/rA:27O1OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4s5;;s7;s7;s8;s1s9s10;s7;s6s8;s9;s10;s12;s13;s14s16;s15s17;s2s3s12;s14;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4216428 0.4202363 0.2235529 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= 9045 NPrTT= 48027 LenC2= 8171 LenP2D= 27523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.30D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 210 210 210 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -966.850944158882 -965.984961481367 0.865982677515 -964.888489956638 1.096471524729 -966.930195938792 -2.041705982154 -967.269065468169 -0.338869529377 -967.223362940837 0.045702527332 -967.231911831197 -0.008548890360 -967.306540461174 -0.074628629977 -967.308475331496 -0.001934870322 -967.308690493594 -0.000215162098 -967.308763405209 -0.000072911615 -967.308786299102 -0.000022893893 -967.308791546406 -0.000005247303 -967.308753449536 0.000038096870 -967.308753268285 0.000000181251 -967.308753578762 -0.000000310477 -967.308753577809 0.000000000953 -967.308753700504 -0.000000122695 -967.308753713705 -0.000000013201 -967.308753714543 -0.000000000839 -967.308753714575 -0.000000000032 -967.308753714572 0.000000000004 -967.308753714601 -0.000000000029 -967.308753715 23 9.629879220795e+02 -5.224554265833e+03 1.812291873546e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754503. IVT= 158908 IEndB= 158908 NGot= 402653184 MDV= 137867762 LenX= 137867762 LenY= 137821525 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= 23005 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269603854. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.19D-14 1.19D-09 XBig12= 9.04D+02 1.39D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.19D-14 1.19D-09 XBig12= 5.19D+02 7.38D+00. 81 vectors produced by pass 2 Test12= 1.19D-14 1.19D-09 XBig12= 1.51D+00 1.17D-01. 81 vectors produced by pass 3 Test12= 1.19D-14 1.19D-09 XBig12= 1.78D-03 3.19D-03. 76 vectors produced by pass 4 Test12= 1.19D-14 1.19D-09 XBig12= 4.26D-07 4.63D-05. 25 vectors produced by pass 5 Test12= 1.19D-14 1.19D-09 XBig12= 5.53D-11 1.19D-06. 3 vectors produced by pass 6 Test12= 1.19D-14 1.19D-09 XBig12= 1.71D-14 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.14D-14 Solved reduced A of dimension 428 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.354 1.139 223.437 -16.328 0.222 76.468 580.951 2.782 548.717 -77.616 2.725 146.795 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2007.300S Sat Oct 7 12:51:09 2017 -18.82348 -18.81676 -18.81562 -18.78808 -18.77941 -14.22646 -10.05499 -10.01692 -9.99792 -9.97701 -9.96947 -9.96195 -9.95747 -9.95330 -9.95255 -9.95108 -9.94699 -9.94653 -9.94575 -9.94273 -1.12615 -1.03012 -0.97924 -0.97022 -0.95040 -0.85555 -0.82116 -0.77549 -0.75734 -0.73478 -0.69940 -0.66335 -0.64241 -0.62905 -0.59240 -0.57809 -0.54502 -0.52534 -0.50294 -0.49633 -0.48596 -0.47573 -0.46527 -0.45986 -0.44610 -0.43406 -0.42761 -0.42379 -0.42090 -0.41545 -0.39879 -0.39244 -0.36896 -0.36550 -0.36118 -0.36084 -0.35240 -0.34806 -0.34068 -0.29868 -0.28969 -0.28404 -0.27990 -0.27102 -0.26611 -0.25063 -0.24686 -0.24256 -0.23338 -0.15616 -0.14572 -0.10758 -0.07636 -0.05489 -0.03047 -0.00823 0.03307 0.04153 0.07432 0.08142 0.08829 0.09873 0.10363 0.11018 0.11282 0.12506 0.12931 0.14466 0.15570 0.16371 0.16704 0.17355 0.18238 0.19761 0.20286 0.20709 0.21528 0.23093 0.23261 0.24075 0.24206 0.25156 0.25720 0.26405 0.27086 0.28648 0.29584 0.30222 0.30586 0.31657 0.32537 0.33017 0.33585 0.33912 0.34367 0.34692 0.35158 0.35609 0.36456 0.36655 0.37568 0.38516 0.39752 0.40075 0.40565 0.41072 0.42511 0.43648 0.43949 0.45227 0.46458 0.47238 0.48525 0.50251 0.51392 0.51827 0.52859 0.53015 0.54289 0.54845 0.56751 0.57587 0.58611 0.59509 0.60119 0.61854 0.63368 0.63877 0.64855 0.65760 0.67844 0.71404 0.71502 0.72226 0.74173 0.77216 0.77916 0.78933 0.79565 0.80701 0.82900 0.85286 0.87644 0.88280 0.89260 0.90197 0.91946 0.92707 0.93388 0.94466 0.95513 0.97005 1.00039 1.02067 1.03718 1.05604 1.07787 1.10979 1.13508 1.14476 1.15314 1.19197 1.19929 1.22700 1.23257 1.25597 1.32321 1.41565 1.43056 1.55364 1.65820 1.67431 1.69563 1.77391 22.20224 22.42506 22.47607 22.49541 22.54494 22.57471 22.57744 22.59446 22.65340 22.66878 22.67781 22.71423 22.75679 22.76754 31.31913 41.42867 41.48122 41.52014 41.52768 41.55070 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 O O O O O N C C C C C C C C C C C C C C H H H H H H H -0.143698 -0.439726 -0.217727 -0.190684 -0.195562 0.010826 0.247212 0.220481 0.212594 0.192280 -0.306725 0.208491 0.294033 -0.419704 -0.430599 -0.365900 -0.365834 -0.218217 -0.210550 0.084087 0.288670 0.291363 0.277974 0.280391 0.248930 0.251214 0.396382 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O N C C C C C C C C C C C C C C -0.143698 -0.043344 -0.217727 -0.190684 -0.195562 0.010826 0.247212 0.220481 0.212594 0.192280 -0.306725 0.208491 0.294033 -0.131034 -0.139236 -0.087927 -0.085443 0.030713 0.040664 0.084087 0.00000 -4.30119469e-01 8.77000856e-01 5.86407568e-01 2.53354009e+02 1.13946671e+00 2.23436515e+02 -1.63283657e+01 2.22439262e-01 7.64676153e+01 -7.1537 -2.5701 -0.0006 -0.0004 0.0006 2.7828 49.4540 73.8328 81.6474 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 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 49.4435 73.8286 81.6429 91.7481 121.7909 165.0066 180.0153 182.2210 188.9049 238.2796 277.4653 295.7965 325.3840 344.0041 376.4169 391.8493 435.6946 446.2343 485.6673 529.4726 557.9828 569.2102 584.1767 598.9418 612.0241 640.5136 665.7723 695.1252 709.7232 727.0608 763.3221 772.7170 776.3877 801.1221 823.2473 863.5611 869.1782 951.2724 955.4895 963.6452 992.2598 997.6561 1005.8619 1025.4248 1065.7099 1090.6541 1136.6964 1166.9218 1169.3594 1190.0891 1197.3228 1229.0137 1232.0777 1266.7919 1315.6784 1369.7637 1375.0223 1393.6658 1410.1232 1448.1559 1461.3297 1470.7832 1575.0655 1583.0627 1605.7459 1611.3449 1636.6491 1646.6224 3148.1367 3152.9228 3158.7295 3167.1018 3175.1434 3183.5602 3521.6698 9.6492 7.1314 13.8021 11.4224 7.4774 8.0193 4.9908 6.5090 6.8761 7.0118 10.8432 5.4368 8.7820 6.8849 5.9038 8.8523 5.2837 5.6343 4.2174 5.9250 3.1782 5.9439 5.9832 1.6319 4.6715 5.0271 6.0501 6.8774 7.8527 3.8302 6.0824 2.8443 2.0522 8.1224 1.8959 2.6842 7.4992 1.3989 7.3597 1.4573 6.1841 1.4137 1.4089 3.4145 2.0867 1.5700 3.8980 1.4451 1.3939 3.1714 1.6796 4.3398 2.6675 2.4143 3.1478 8.8096 6.9620 2.7152 3.0575 2.7163 3.9528 4.3572 7.6424 7.8421 7.4885 7.7234 11.2182 9.5448 1.0873 1.0884 1.0925 1.0929 1.0997 1.0984 1.0641 0.0139 0.0229 0.0542 0.0567 0.0653 0.1286 0.0953 0.1273 0.1446 0.2346 0.4918 0.2803 0.5478 0.4800 0.4929 0.8008 0.5910 0.6610 0.5861 0.9786 0.5830 1.1347 1.2030 0.3449 1.0310 1.2151 1.5800 1.9579 2.3305 1.1929 2.0881 1.0006 0.7288 3.0714 0.7571 1.1794 3.3380 0.7459 3.9588 0.7973 3.5874 0.8290 0.8399 2.1153 1.3963 1.1004 2.9674 1.1594 1.1230 2.6464 1.4186 3.8622 2.3858 2.2827 3.2104 9.7386 7.7554 3.1072 3.5821 3.3563 4.9734 5.5533 11.1706 11.5792 11.3762 11.8151 17.7046 15.2477 6.3493 6.3750 6.4224 6.4587 6.5321 6.5590 7.7752 0.1810 6.8391 1.1882 0.2537 2.2772 2.9925 1.3454 1.8190 2.4876 1.3982 4.7483 4.1332 0.3963 1.5386 2.4559 1.5187 1.6463 6.3024 3.5818 6.3078 0.3210 2.0042 2.4835 70.1620 29.6462 37.3514 20.4963 7.3959 22.9524 69.5731 3.2256 9.4437 60.9450 11.0838 0.6980 30.6170 4.3955 2.0170 48.3708 0.6056 9.0687 1.3830 2.6926 111.1249 13.4552 6.5282 7.3715 24.8213 1.6066 4.0517 19.5895 168.4884 20.0361 56.6756 75.3969 127.0931 20.1030 1.6619 54.4179 17.2967 11.6344 3.7516 44.1359 5.0961 31.8764 50.3277 275.7602 160.4889 1.0083 0.7557 0.5056 5.6745 11.7967 4.2760 49.4236 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 -0.02 0.00 -0.14 0.09 0.03 0.07 0.02 0.42 0.09 0.12 -0.10 -0.05 -0.01 -0.37 0.02 0.03 -0.17 0.00 -0.01 -0.03 0.00 -0.01 0.03 0.00 -0.02 -0.09 0.01 -0.02 0.09 0.00 -0.02 0.00 -0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.03 -0.19 0.01 -0.04 0.19 -0.01 -0.03 -0.08 0.02 -0.03 0.09 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