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Gaussian input/output files on Monolith

Warning! There must be a blank line after the list of atoms.


Input file: xxxx.com

%NProcLinda=4
%Mem=20MW

#P HF/cc-pVDZ GFPRINT SCF=Tight

Thiophene

0  1
S      0.000000    0.000000    1.198638
C      0.000000    1.243024   -0.010683
C      0.000000    0.715224   -1.272668
C      0.000000   -1.243024   -0.010683
C      0.000000   -0.715224   -1.272668
H      0.000000   -1.319531   -2.173349
H      0.000000   -2.283992    0.284349
H      0.000000    1.319531   -2.173349
H      0.000000    2.283992    0.284349

end of input


Output file: xxxx.out

Gaussian 03
 Entering Gaussian System, Link 0=g03
 Initial command:
 /usr/local/chem/g03/l1.exe /disk/local/Gau-14846.inp -scrdir=/disk/local/
 Entering Link 1 = /usr/local/chem/g03/l1.exe PID=     14847.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc.
                  All Rights Reserved.
  
 This is the Gaussian(R) 03 program.  It is based on the
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under DFARS:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, duplication or disclosure by the US Government is subject
 to restrictions as set forth in subparagraph (c)(1)(ii) of the
 Rights in Technical Data and Computer Software clause at DFARS
 252.227-7013.
  
 Gaussian, Inc.
 Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is subject
 to restrictions as set forth in subparagraph (c) of the
 Commercial Computer Software - Restricted Rights clause at FAR
 52.227-19.
  
 Gaussian, Inc.
 Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 03, Revision B.03,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, 
 K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, 
 V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, 
 G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, 
 R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, 
 H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, 
 C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, 
 A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, 
 K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, 
 V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, 
 O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, 
 J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, 
 J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, 
 I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, 
 C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, 
 B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, 
 Gaussian, Inc., Pittsburgh PA, 2003.
 
 *********************************************
 Gaussian 03:  x86-Linux-G03RevB.03 4-May-2003
                  19-Dec-2003 
 *********************************************
 %NProcLinda=4
 Will use up to    4 processors via Linda.
 %Mem=20MW
 -------------------------------
 #P HF/cc-pVDZ GFPRINT SCF=Tight
 -------------------------------
 1/38=1/1;
 2/17=6,18=5,40=1/2;
 3/5=16,11=9,16=1,24=100,25=1,30=1/1,2,3;
 4//1;
 5/5=2,32=2,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 99/5=1,9=1/99;
 Leave Link    1 at Fri Dec 19 10:09:09 2003, MaxMem=   20971520 cpu:       0.1
 (Enter /usr/local/chem/g03/l101.exe)
 ---------
 Thiophene
 ---------
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 S                     0.        0.        1.19864 
 C                     0.        1.24302  -0.01068 
 C                     0.        0.71522  -1.27267 
 C                     0.       -1.24302  -0.01068 
 C                     0.       -0.71522  -1.27267 
 H                     0.       -1.31953  -2.17335 
 H                     0.       -2.28399   0.28435 
 H                     0.        1.31953  -2.17335 
 H                     0.        2.28399   0.28435 
 
                    Isotopes and Nuclear Properties:

  Atom         1           2           3           4           5           6           7           8           9
 IAtWgt=          32          12          12          12          12           1           1           1           1
 AtmWgt=  31.9720718  12.0000000  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250   1.0078250
 IAtSpn=           0           0           0           0           0           1           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 AtQMom=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 AtGFac=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   2.7928460
 Leave Link  101 at Fri Dec 19 10:09:10 2003, MaxMem=   20971520 cpu:       0.1
 (Enter /usr/local/chem/g03/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1         16             0        0.000000    0.000000    1.198638
    2          6             0        0.000000    1.243024   -0.010683
    3          6             0        0.000000    0.715224   -1.272668
    4          6             0        0.000000   -1.243024   -0.010683
    5          6             0        0.000000   -0.715224   -1.272668
    6          1             0        0.000000   -1.319531   -2.173349
    7          1             0        0.000000   -2.283992    0.284349
    8          1             0        0.000000    1.319531   -2.173349
    9          1             0        0.000000    2.283992    0.284349
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  S    0.000000
     2  C    1.734234   0.000000
     3  C    2.572722   1.367910   0.000000
     4  C    1.734234   2.486048   2.329666   0.000000
     5  C    2.572722   2.329666   1.430448   1.367910   0.000000
     6  H    3.620975   3.353179   2.225186   2.164019   1.084626
     7  H    2.460192   3.539334   3.379290   1.081970   2.210279
     8  H    3.620975   2.164019   1.084626   3.353179   2.225186
     9  H    2.460192   1.081970   2.210279   3.539334   3.379290
                    6          7          8          9
     6  H    0.000000
     7  H    2.640164   0.000000
     8  H    2.639062   4.361841   0.000000
     9  H    4.361841   4.567984   2.640164   0.000000
 Stoichiometry    C4H4S
 Framework group  C2V[C2(S),SGV(C4H4)]
 Deg. of freedom     8
 Full point group                 C2V     NOp   4
 Largest Abelian subgroup         C2V     NOp   4
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1         16             0        0.000000    0.000000    1.198638
    2          6             0        0.000000    1.243024   -0.010683
    3          6             0        0.000000    0.715224   -1.272668
    4          6             0        0.000000   -1.243024   -0.010683
    5          6             0        0.000000   -0.715224   -1.272668
    6          1             0        0.000000   -1.319531   -2.173349
    7          1             0        0.000000   -2.283992    0.284349
    8          1             0        0.000000    1.319531   -2.173349
    9          1             0        0.000000    2.283992    0.284349
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      7.9732711      5.3575649      3.2043990
 Leave Link  202 at Fri Dec 19 10:09:10 2003, MaxMem=   20971520 cpu:       0.1
 (Enter /usr/local/chem/g03/l301.exe)
 Standard basis: CC-pVDZ (5D, 7F)
 AO basis set:
 Atom S1       Shell     1 S   9     bf    1 -     1          0.000000000000          0.000000000000          2.265097725504
      0.1108000000D+06  0.2473264502D-03
      0.1661000000D+05  0.1917849609D-02
      0.3781000000D+04  0.9949164926D-02
      0.1071000000D+04  0.4024606574D-01
      0.3498000000D+03  0.1284272288D+00
      0.1263000000D+03  0.3030281224D+00
      0.4926000000D+02  0.4205361301D+00
      0.2016000000D+02  0.2302228118D+00
      0.5720000000D+01  0.2021310901D-01
 Atom S1       Shell     2 S   9     bf    2 -     2          0.000000000000          0.000000000000          2.265097725504
      0.1108000000D+06  0.5186543367D-06
      0.1661000000D+05  0.8854114980D-05
      0.3781000000D+04 -0.1103825516D-04
      0.3498000000D+03 -0.2829767404D-02
      0.1263000000D+03 -0.1420430521D-01
      0.4926000000D+02 -0.7925957164D-01
      0.2016000000D+02 -0.5717399668D-01
      0.5720000000D+01  0.5041316107D+00
      0.2182000000D+01  0.5986999344D+00
 Atom S1       Shell     3 S   9     bf    3 -     3          0.000000000000          0.000000000000          2.265097725504
      0.1108000000D+06 -0.3100151889D-06
      0.1661000000D+05 -0.1521883796D-05
      0.3781000000D+04 -0.1329167593D-04
      0.1263000000D+03  0.1660999689D-02
      0.4926000000D+02  0.6254159503D-02
      0.2016000000D+02  0.1231523750D-01
      0.5720000000D+01 -0.1292541306D+00
      0.2182000000D+01 -0.4332201238D+00
      0.4327000000D+00  0.1224752699D+01
 Atom S1       Shell     4 S   1     bf    4 -     4          0.000000000000          0.000000000000          2.265097725504
      0.1570000000D+00  0.1000000000D+01
 Atom S1       Shell     5 P   6     bf    5 -     7          0.000000000000          0.000000000000          2.265097725504
      0.3997000000D+03  0.4492098529D-02
      0.9419000000D+02  0.3429423432D-01
      0.2975000000D+02  0.1448173162D+00
      0.1077000000D+02  0.3552755390D+00
      0.4119000000D+01  0.4613191954D+00
      0.1625000000D+01  0.2056299248D+00
 Atom S1       Shell     6 P   6     bf    8 -    10          0.000000000000          0.000000000000          2.265097725504
      0.9419000000D+02  0.3591120971D-03
      0.2975000000D+02 -0.2649934096D-02
      0.1077000000D+02 -0.2500977796D-02
      0.4119000000D+01 -0.4704960514D-01
      0.1625000000D+01  0.1371651777D+00
      0.4726000000D+00  0.9235408885D+00
 Atom S1       Shell     7 P   1     bf   11 -    13          0.000000000000          0.000000000000          2.265097725504
      0.1407000000D+00  0.1000000000D+01
 Atom S1       Shell     8 D   1     bf   14 -    18          0.000000000000          0.000000000000          2.265097725504
      0.4790000000D+00  0.1000000000D+01
 Atom C2       Shell     9 S   7     bf   19 -    19          0.000000000000          2.348974937891         -0.020187772495
      0.6665000000D+04  0.6935163173D-03
      0.1000000000D+04  0.5341502433D-02
      0.2280000000D+03  0.2713667141D-01
      0.6471000000D+02  0.1019923853D+00
      0.2106000000D+02  0.2755086365D+00
      0.7495000000D+01  0.4510864331D+00
      0.2797000000D+01  0.2875657448D+00
 Atom C2       Shell    10 S   7     bf   20 -    20          0.000000000000          2.348974937891         -0.020187772495
      0.6665000000D+04  0.6283132185D-06
      0.1000000000D+04 -0.5484799995D-04
      0.6471000000D+02 -0.3631370641D-02
      0.2106000000D+02 -0.1179836986D-01
      0.7495000000D+01 -0.1109098848D+00
      0.2797000000D+01 -0.1347422469D+00
      0.5215000000D+00  0.1101758493D+01
 Atom C2       Shell    11 S   1     bf   21 -    21          0.000000000000          2.348974937891         -0.020187772495
      0.1596000000D+00  0.1000000000D+01
 Atom C2       Shell    12 P   3     bf   22 -    24          0.000000000000          2.348974937891         -0.020187772495
      0.9439000000D+01  0.5697925159D-01
      0.2002000000D+01  0.3132072115D+00
      0.5456000000D+00  0.7603767417D+00
 Atom C2       Shell    13 P   1     bf   25 -    27          0.000000000000          2.348974937891         -0.020187772495
      0.1517000000D+00  0.1000000000D+01
 Atom C2       Shell    14 D   1     bf   28 -    32          0.000000000000          2.348974937891         -0.020187772495
      0.5500000000D+00  0.1000000000D+01
 Atom C3       Shell    15 S   7     bf   33 -    33          0.000000000000          1.351577484408         -2.404993807612
      0.6665000000D+04  0.6935163173D-03
      0.1000000000D+04  0.5341502433D-02
      0.2280000000D+03  0.2713667141D-01
      0.6471000000D+02  0.1019923853D+00
      0.2106000000D+02  0.2755086365D+00
      0.7495000000D+01  0.4510864331D+00
      0.2797000000D+01  0.2875657448D+00
 Atom C3       Shell    16 S   7     bf   34 -    34          0.000000000000          1.351577484408         -2.404993807612
      0.6665000000D+04  0.6283132185D-06
      0.1000000000D+04 -0.5484799995D-04
      0.6471000000D+02 -0.3631370641D-02
      0.2106000000D+02 -0.1179836986D-01
      0.7495000000D+01 -0.1109098848D+00
      0.2797000000D+01 -0.1347422469D+00
      0.5215000000D+00  0.1101758493D+01
 Atom C3       Shell    17 S   1     bf   35 -    35          0.000000000000          1.351577484408         -2.404993807612
      0.1596000000D+00  0.1000000000D+01
 Atom C3       Shell    18 P   3     bf   36 -    38          0.000000000000          1.351577484408         -2.404993807612
      0.9439000000D+01  0.5697925159D-01
      0.2002000000D+01  0.3132072115D+00
      0.5456000000D+00  0.7603767417D+00
 Atom C3       Shell    19 P   1     bf   39 -    41          0.000000000000          1.351577484408         -2.404993807612
      0.1517000000D+00  0.1000000000D+01
 Atom C3       Shell    20 D   1     bf   42 -    46          0.000000000000          1.351577484408         -2.404993807612
      0.5500000000D+00  0.1000000000D+01
 Atom C4       Shell    21 S   7     bf   47 -    47          0.000000000000         -2.348974937891         -0.020187772495
      0.6665000000D+04  0.6935163173D-03
      0.1000000000D+04  0.5341502433D-02
      0.2280000000D+03  0.2713667141D-01
      0.6471000000D+02  0.1019923853D+00
      0.2106000000D+02  0.2755086365D+00
      0.7495000000D+01  0.4510864331D+00
      0.2797000000D+01  0.2875657448D+00
 Atom C4       Shell    22 S   7     bf   48 -    48          0.000000000000         -2.348974937891         -0.020187772495
      0.6665000000D+04  0.6283132185D-06
      0.1000000000D+04 -0.5484799995D-04
      0.6471000000D+02 -0.3631370641D-02
      0.2106000000D+02 -0.1179836986D-01
      0.7495000000D+01 -0.1109098848D+00
      0.2797000000D+01 -0.1347422469D+00
      0.5215000000D+00  0.1101758493D+01
 Atom C4       Shell    23 S   1     bf   49 -    49          0.000000000000         -2.348974937891         -0.020187772495
      0.1596000000D+00  0.1000000000D+01
 Atom C4       Shell    24 P   3     bf   50 -    52          0.000000000000         -2.348974937891         -0.020187772495
      0.9439000000D+01  0.5697925159D-01
      0.2002000000D+01  0.3132072115D+00
      0.5456000000D+00  0.7603767417D+00
 Atom C4       Shell    25 P   1     bf   53 -    55          0.000000000000         -2.348974937891         -0.020187772495
      0.1517000000D+00  0.1000000000D+01
 Atom C4       Shell    26 D   1     bf   56 -    60          0.000000000000         -2.348974937891         -0.020187772495
      0.5500000000D+00  0.1000000000D+01
 Atom C5       Shell    27 S   7     bf   61 -    61          0.000000000000         -1.351577484408         -2.404993807612
      0.6665000000D+04  0.6935163173D-03
      0.1000000000D+04  0.5341502433D-02
      0.2280000000D+03  0.2713667141D-01
      0.6471000000D+02  0.1019923853D+00
      0.2106000000D+02  0.2755086365D+00
      0.7495000000D+01  0.4510864331D+00
      0.2797000000D+01  0.2875657448D+00
 Atom C5       Shell    28 S   7     bf   62 -    62          0.000000000000         -1.351577484408         -2.404993807612
      0.6665000000D+04  0.6283132185D-06
      0.1000000000D+04 -0.5484799995D-04
      0.6471000000D+02 -0.3631370641D-02
      0.2106000000D+02 -0.1179836986D-01
      0.7495000000D+01 -0.1109098848D+00
      0.2797000000D+01 -0.1347422469D+00
      0.5215000000D+00  0.1101758493D+01
 Atom C5       Shell    29 S   1     bf   63 -    63          0.000000000000         -1.351577484408         -2.404993807612
      0.1596000000D+00  0.1000000000D+01
 Atom C5       Shell    30 P   3     bf   64 -    66          0.000000000000         -1.351577484408         -2.404993807612
      0.9439000000D+01  0.5697925159D-01
      0.2002000000D+01  0.3132072115D+00
      0.5456000000D+00  0.7603767417D+00
 Atom C5       Shell    31 P   1     bf   67 -    69          0.000000000000         -1.351577484408         -2.404993807612
      0.1517000000D+00  0.1000000000D+01
 Atom C5       Shell    32 D   1     bf   70 -    74          0.000000000000         -1.351577484408         -2.404993807612
      0.5500000000D+00  0.1000000000D+01
 Atom H6       Shell    33 S   3     bf   75 -    75          0.000000000000         -2.493552215219         -4.107034231638
      0.1301000000D+02  0.3349872639D-01
      0.1962000000D+01  0.2348008012D+00
      0.4446000000D+00  0.8136829579D+00
 Atom H6       Shell    34 S   1     bf   76 -    76          0.000000000000         -2.493552215219         -4.107034231638
      0.1220000000D+00  0.1000000000D+01
 Atom H6       Shell    35 P   1     bf   77 -    79          0.000000000000         -2.493552215219         -4.107034231638
      0.7270000000D+00  0.1000000000D+01
 Atom H7       Shell    36 S   3     bf   80 -    80          0.000000000000         -4.316119372067          0.537341908248
      0.1301000000D+02  0.3349872639D-01
      0.1962000000D+01  0.2348008012D+00
      0.4446000000D+00  0.8136829579D+00
 Atom H7       Shell    37 S   1     bf   81 -    81          0.000000000000         -4.316119372067          0.537341908248
      0.1220000000D+00  0.1000000000D+01
 Atom H7       Shell    38 P   1     bf   82 -    84          0.000000000000         -4.316119372067          0.537341908248
      0.7270000000D+00  0.1000000000D+01
 Atom H8       Shell    39 S   3     bf   85 -    85          0.000000000000          2.493552215219         -4.107034231638
      0.1301000000D+02  0.3349872639D-01
      0.1962000000D+01  0.2348008012D+00
      0.4446000000D+00  0.8136829579D+00
 Atom H8       Shell    40 S   1     bf   86 -    86          0.000000000000          2.493552215219         -4.107034231638
      0.1220000000D+00  0.1000000000D+01
 Atom H8       Shell    41 P   1     bf   87 -    89          0.000000000000          2.493552215219         -4.107034231638
      0.7270000000D+00  0.1000000000D+01
 Atom H9       Shell    42 S   3     bf   90 -    90          0.000000000000          4.316119372067          0.537341908248
      0.1301000000D+02  0.3349872639D-01
      0.1962000000D+01  0.2348008012D+00
      0.4446000000D+00  0.8136829579D+00
 Atom H9       Shell    43 S   1     bf   91 -    91          0.000000000000          4.316119372067          0.537341908248
      0.1220000000D+00  0.1000000000D+01
 Atom H9       Shell    44 P   1     bf   92 -    94          0.000000000000          4.316119372067          0.537341908248
      0.7270000000D+00  0.1000000000D+01
 There are    37 symmetry adapted basis functions of A1  symmetry.
 There are    11 symmetry adapted basis functions of A2  symmetry.
 There are    14 symmetry adapted basis functions of B1  symmetry.
 There are    32 symmetry adapted basis functions of B2  symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 1 integral format.
 Two-electron integral symmetry is turned on.
    94 basis functions,   233 primitive gaussians,    99 cartesian basis functions
    22 alpha electrons       22 beta electrons
       nuclear repulsion energy       201.7381221874 Hartrees.
 IExCor=   0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX=  1.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=    9 NActive=    9 NUniq=    5 SFac= 4.35D+00 NAtFMM=   60 Big=F
 Leave Link  301 at Fri Dec 19 10:09:11 2003, MaxMem=   20971520 cpu:       0.0
 (Enter /usr/local/chem/g03/linda-exe/l302.exel)
 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.
 One-electron integral symmetry used in STVInt
 NBasis=    94 RedAO= T  NBF=    37    11    14    32
 NBsUse=    94 1.00D-06 NBFU=    37    11    14    32
 Leave Link  302 at Fri Dec 19 10:09:15 2003, MaxMem=   20971520 cpu:       0.2
 (Enter /usr/local/chem/g03/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Dec 19 10:09:15 2003, MaxMem=   20971520 cpu:       0.0
 (Enter /usr/local/chem/g03/l401.exe)
 Harris functional with IExCor=  205 diagonalized for initial guess.
 ExpMin= 1.22D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 HarFok:  IExCor= 205 AccDes= 0.00D+00 IRadAn=         4 IDoV=1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Harris En= -551.253922051425    
 Initial guess orbital symmetries:
       Occupied  (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (A1)
                 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1)
                 (A2) (B1)
       Virtual   (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2)
                 (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (B2)
                 (B1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2)
                 (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (B2)
                 (A1) (A1) (A2) (B1) (B2) (A1) (A1) (A2) (A1) (B2)
                 (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2)
                 (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B2)
                 (A1) (B2)
 The electronic state of the initial guess is 1-A1.
 Leave Link  401 at Fri Dec 19 10:09:17 2003, MaxMem=   20971520 cpu:       0.9
 (Enter /usr/local/chem/g03/linda-exe/l502.exel)
 Closed shell SCF:
 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.
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 Keep R1 integrals in memory in canonical form, NReq=    13228897.
 IEnd=     50157 IEndB=     50157 NGot=  20971520 MDV=   8694165
 LenX=   8694165
 Symmetry not used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.

 Cycle   1  Pass 1  IDiag  1:
 E= -550.990153568878    
 DIIS: error= 4.98D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -550.990153568878     IErMin= 1 ErrMin= 4.98D-02
 ErrMax= 4.98D-02 EMaxC= 1.00D-01 BMatC= 3.29D-01 BMatP= 3.29D-01
 IDIUse=3 WtCom= 5.02D-01 WtEn= 4.98D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.372 Goal=   None    Shift=    0.000
 GapD=    0.372 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=8.52D-03 MaxDP=1.30D-01              OVMax= 2.42D-01

 Cycle   2  Pass 1  IDiag  1:
 E= -551.164969219282     Delta-E=       -0.174815650403 Rises=F Damp=T
 DIIS: error= 1.78D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -551.164969219282     IErMin= 2 ErrMin= 1.78D-02
 ErrMax= 1.78D-02 EMaxC= 1.00D-01 BMatC= 4.06D-02 BMatP= 3.29D-01
 IDIUse=3 WtCom= 8.22D-01 WtEn= 1.78D-01
 Coeff-Com: -0.314D+00 0.131D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.258D+00 0.126D+01
 Gap=     0.446 Goal=   None    Shift=    0.000
 RMSDP=3.13D-03 MaxDP=3.94D-02 DE=-1.75D-01 OVMax= 9.99D-02

 Cycle   3  Pass 1  IDiag  1:
 E= -551.318216460961     Delta-E=       -0.153247241680 Rises=F Damp=F
 DIIS: error= 4.27D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -551.318216460961     IErMin= 3 ErrMin= 4.27D-03
 ErrMax= 4.27D-03 EMaxC= 1.00D-01 BMatC= 1.14D-03 BMatP= 4.06D-02
 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.27D-02
 Coeff-Com: -0.432D-01 0.445D-01 0.999D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.414D-01 0.426D-01 0.999D+00
 Gap=     0.448 Goal=   None    Shift=    0.000
 RMSDP=6.06D-04 MaxDP=1.10D-02 DE=-1.53D-01 OVMax= 3.25D-02

 Cycle   4  Pass 1  IDiag  1:
 E= -551.320239093113     Delta-E=       -0.002022632151 Rises=F Damp=F
 DIIS: error= 1.66D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -551.320239093113     IErMin= 4 ErrMin= 1.66D-03
 ErrMax= 1.66D-03 EMaxC= 1.00D-01 BMatC= 2.28D-04 BMatP= 1.14D-03
 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.66D-02
 Coeff-Com:  0.343D-02-0.345D-01 0.244D+00 0.787D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.337D-02-0.340D-01 0.240D+00 0.791D+00
 Gap=     0.449 Goal=   None    Shift=    0.000
 RMSDP=2.33D-04 MaxDP=3.58D-03 DE=-2.02D-03 OVMax= 8.21D-03

 Cycle   5  Pass 1  IDiag  1:
 E= -551.320650037534     Delta-E=       -0.000410944421 Rises=F Damp=F
 DIIS: error= 9.94D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -551.320650037534     IErMin= 5 ErrMin= 9.94D-04
 ErrMax= 9.94D-04 EMaxC= 1.00D-01 BMatC= 3.49D-05 BMatP= 2.28D-04
 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.94D-03
 Coeff-Com:  0.986D-02-0.144D-01-0.142D+00 0.655D-02 0.114D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.976D-02-0.142D-01-0.141D+00 0.648D-02 0.114D+01
 Gap=     0.450 Goal=   None    Shift=    0.000
 RMSDP=1.72D-04 MaxDP=3.34D-03 DE=-4.11D-04 OVMax= 9.36D-03

 Cycle   6  Pass 1  IDiag  1:
 E= -551.320800552635     Delta-E=       -0.000150515101 Rises=F Damp=F
 DIIS: error= 3.17D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -551.320800552635     IErMin= 6 ErrMin= 3.17D-04
 ErrMax= 3.17D-04 EMaxC= 1.00D-01 BMatC= 5.07D-06 BMatP= 3.49D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.17D-03
 Coeff-Com: -0.121D-02 0.399D-02 0.933D-02-0.117D+00-0.254D+00 0.136D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.121D-02 0.398D-02 0.930D-02-0.117D+00-0.254D+00 0.136D+01
 Gap=     0.450 Goal=   None    Shift=    0.000
 RMSDP=9.21D-05 MaxDP=1.71D-03 DE=-1.51D-04 OVMax= 4.95D-03

 Cycle   7  Pass 1  IDiag  1:
 E= -551.320832271932     Delta-E=       -0.000031719297 Rises=F Damp=F
 DIIS: error= 9.67D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -551.320832271932     IErMin= 7 ErrMin= 9.67D-05
 ErrMax= 9.67D-05 EMaxC= 1.00D-01 BMatC= 4.95D-07 BMatP= 5.07D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.523D-03 0.977D-04 0.150D-01 0.336D-01-0.525D-01-0.483D+00
 Coeff-Com:  0.149D+01
 Coeff:     -0.523D-03 0.977D-04 0.150D-01 0.336D-01-0.525D-01-0.483D+00
 Coeff:      0.149D+01
 Gap=     0.450 Goal=   None    Shift=    0.000
 RMSDP=3.76D-05 MaxDP=6.49D-04 DE=-3.17D-05 OVMax= 1.79D-03

 Cycle   8  Pass 1  IDiag  1:
 E= -551.320835339404     Delta-E=       -0.000003067472 Rises=F Damp=F
 DIIS: error= 9.96D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -551.320835339404     IErMin= 8 ErrMin= 9.96D-06
 ErrMax= 9.96D-06 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 4.95D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.315D-04-0.154D-03 0.179D-02 0.944D-02 0.205D-02-0.100D+00
 Coeff-Com:  0.159D+00 0.928D+00
 Coeff:     -0.315D-04-0.154D-03 0.179D-02 0.944D-02 0.205D-02-0.100D+00
 Coeff:      0.159D+00 0.928D+00
 Gap=     0.450 Goal=   None    Shift=    0.000
 RMSDP=2.83D-06 MaxDP=5.16D-05 DE=-3.07D-06 OVMax= 8.27D-05

 Cycle   9  Pass 1  IDiag  1:
 E= -551.320835364209     Delta-E=       -0.000000024805 Rises=F Damp=F
 DIIS: error= 2.89D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -551.320835364209     IErMin= 9 ErrMin= 2.89D-06
 ErrMax= 2.89D-06 EMaxC= 1.00D-01 BMatC= 8.83D-10 BMatP= 1.07D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.324D-04 0.248D-04-0.136D-02-0.277D-02 0.281D-02 0.437D-01
 Coeff-Com: -0.124D+00-0.307D-01 0.111D+01
 Coeff:      0.324D-04 0.248D-04-0.136D-02-0.277D-02 0.281D-02 0.437D-01
 Coeff:     -0.124D+00-0.307D-01 0.111D+01
 Gap=     0.450 Goal=   None    Shift=    0.000
 RMSDP=9.21D-07 MaxDP=1.73D-05 DE=-2.48D-08 OVMax= 2.32D-05

 Cycle  10  Pass 1  IDiag  1:
 E= -551.320835366211     Delta-E=       -0.000000002002 Rises=F Damp=F
 DIIS: error= 7.32D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -551.320835366211     IErMin=10 ErrMin= 7.32D-07
 ErrMax= 7.32D-07 EMaxC= 1.00D-01 BMatC= 5.17D-11 BMatP= 8.83D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.117D-04 0.112D-04 0.229D-03 0.526D-03-0.119D-02-0.587D-02
 Coeff-Com:  0.228D-01-0.305D-01-0.259D+00 0.127D+01
 Coeff:     -0.117D-04 0.112D-04 0.229D-03 0.526D-03-0.119D-02-0.587D-02
 Coeff:      0.228D-01-0.305D-01-0.259D+00 0.127D+01
 Gap=     0.450 Goal=   None    Shift=    0.000
 RMSDP=2.07D-07 MaxDP=2.46D-06 DE=-2.00D-09 OVMax= 4.28D-06

 Cycle  11  Pass 1  IDiag  1:
 E= -551.320835366338     Delta-E=       -0.000000000128 Rises=F Damp=F
 DIIS: error= 2.17D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -551.320835366338     IErMin=11 ErrMin= 2.17D-07
 ErrMax= 2.17D-07 EMaxC= 1.00D-01 BMatC= 3.97D-12 BMatP= 5.17D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.596D-06-0.261D-05 0.423D-05 0.813D-04 0.254D-04-0.705D-03
 Coeff-Com:  0.464D-03 0.134D-01 0.673D-02-0.386D+00 0.137D+01
 Coeff:      0.596D-06-0.261D-05 0.423D-05 0.813D-04 0.254D-04-0.705D-03
 Coeff:      0.464D-03 0.134D-01 0.673D-02-0.386D+00 0.137D+01
 Gap=     0.450 Goal=   None    Shift=    0.000
 RMSDP=5.41D-08 MaxDP=7.27D-07 DE=-1.28D-10 OVMax= 1.55D-06

 Cycle  12  Pass 1  IDiag  1:
 E= -551.320835366349     Delta-E=       -0.000000000010 Rises=F Damp=F
 DIIS: error= 3.59D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -551.320835366349     IErMin=12 ErrMin= 3.59D-08
 ErrMax= 3.59D-08 EMaxC= 1.00D-01 BMatC= 1.48D-13 BMatP= 3.97D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.308D-06 0.410D-06-0.148D-04-0.369D-04 0.269D-04 0.544D-03
 Coeff-Com: -0.145D-02-0.166D-02 0.118D-01 0.330D-01-0.354D+00 0.131D+01
 Coeff:      0.308D-06 0.410D-06-0.148D-04-0.369D-04 0.269D-04 0.544D-03
 Coeff:     -0.145D-02-0.166D-02 0.118D-01 0.330D-01-0.354D+00 0.131D+01
 Gap=     0.450 Goal=   None    Shift=    0.000
 RMSDP=1.09D-08 MaxDP=1.41D-07 DE=-1.03D-11 OVMax= 3.40D-07

 Cycle  13  Pass 1  IDiag  1:
 E= -551.320835366349     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 4.85D-09 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -551.320835366349     IErMin=13 ErrMin= 4.85D-09
 ErrMax= 4.85D-09 EMaxC= 1.00D-01 BMatC= 2.80D-15 BMatP= 1.48D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.108D-06 0.106D-06 0.207D-05 0.449D-05-0.702D-05-0.549D-04
 Coeff-Com:  0.206D-03-0.255D-03-0.188D-02 0.913D-02-0.290D-03-0.172D+00
 Coeff-Com:  0.116D+01
 Coeff:     -0.108D-06 0.106D-06 0.207D-05 0.449D-05-0.702D-05-0.549D-04
 Coeff:      0.206D-03-0.255D-03-0.188D-02 0.913D-02-0.290D-03-0.172D+00
 Coeff:      0.116D+01
 Gap=     0.450 Goal=   None    Shift=    0.000
 RMSDP=1.99D-09 MaxDP=4.25D-08 DE= 0.00D+00 OVMax= 4.50D-08

 SCF Done:  E(RHF) =  -551.320835366     A.U. after   13 cycles
             Convg  =    0.1987D-08             -V/T =  2.0003
             S**2   =   0.0000
 KE= 5.511561533285D+02 PE=-1.708062383243D+03 EE= 4.038472723610D+02
 Leave Link  502 at Fri Dec 19 10:09:27 2003, MaxMem=   20971520 cpu:       9.6
 (Enter /usr/local/chem/g03/l601.exe)
 Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1)
                 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1)
                 (B1) (A2)
       Virtual   (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2)
                 (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (B2) (A2)
                 (A1) (B1) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (B2)
                 (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1)
                 (B2) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (A1) (B2)
                 (B1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (B1) (A2)
                 (A1) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B2)
                 (A1) (B2)
 The electronic state is 1-A1.
 Alpha  occ. eigenvalues --  -91.97839 -11.26688 -11.26685 -11.24382 -11.24286
 Alpha  occ. eigenvalues --   -8.98181  -6.66337  -6.66235  -6.66053  -1.16668
 Alpha  occ. eigenvalues --   -0.98250  -0.98170  -0.76578  -0.74726  -0.69345
 Alpha  occ. eigenvalues --   -0.57430  -0.54798  -0.52219  -0.51764  -0.47036
 Alpha  occ. eigenvalues --   -0.34341  -0.32574
 Alpha virt. eigenvalues --    0.12473   0.19223   0.19285   0.22018   0.23162
 Alpha virt. eigenvalues --    0.23251   0.26208   0.28352   0.40942   0.44010
 Alpha virt. eigenvalues --    0.54325   0.58850   0.60268   0.64886   0.67613
 Alpha virt. eigenvalues --    0.68826   0.69587   0.69658   0.71890   0.72229
 Alpha virt. eigenvalues --    0.73738   0.80197   0.80429   0.81611   0.84278
 Alpha virt. eigenvalues --    0.86753   0.87659   0.92174   0.93423   0.97783
 Alpha virt. eigenvalues --    0.98529   1.07972   1.10573   1.14206   1.16362
 Alpha virt. eigenvalues --    1.21436   1.22345   1.24601   1.28073   1.31267
 Alpha virt. eigenvalues --    1.34650   1.40989   1.52207   1.53537   1.58773
 Alpha virt. eigenvalues --    1.63419   1.74252   1.75292   1.82105   1.83804
 Alpha virt. eigenvalues --    1.87144   1.92397   1.93885   1.95322   2.01132
 Alpha virt. eigenvalues --    2.02363   2.08621   2.09708   2.21977   2.22447
 Alpha virt. eigenvalues --    2.23213   2.26718   2.33873   2.42514   2.45565
 Alpha virt. eigenvalues --    2.69358   2.69541   2.74226   2.85876   2.94970
 Alpha virt. eigenvalues --    3.05941   3.57009
          Condensed to atoms (all electrons):
              1          2          3          4          5          6
     1  S   15.364949   0.384674  -0.110255   0.384674  -0.110255   0.005006
     2  C    0.384674   4.980259   0.588364  -0.119761  -0.067855   0.005639
     3  C   -0.110255   0.588364   4.714678  -0.067855   0.501039  -0.033602
     4  C    0.384674  -0.119761  -0.067855   4.980259   0.588364  -0.035375
     5  C   -0.110255  -0.067855   0.501039   0.588364   4.714678   0.426548
     6  H    0.005006   0.005639  -0.033602  -0.035375   0.426548   0.607694
     7  H   -0.030158   0.002423   0.003787   0.417432  -0.015066  -0.004699
     8  H    0.005006  -0.035375   0.426548   0.005639  -0.033602  -0.004038
     9  H   -0.030158   0.417432  -0.015066   0.002423   0.003787  -0.000119
              7          8          9
     1  S   -0.030158   0.005006  -0.030158
     2  C    0.002423  -0.035375   0.417432
     3  C    0.003787   0.426548  -0.015066
     4  C    0.417432   0.005639   0.002423
     5  C   -0.015066  -0.033602   0.003787
     6  H   -0.004699  -0.004038  -0.000119
     7  H    0.564225  -0.000119  -0.000061
     8  H   -0.000119   0.607694  -0.004699
     9  H   -0.000061  -0.004699   0.564225
 Mulliken atomic charges:
              1
     1  S    0.136515
     2  C   -0.155800
     3  C   -0.007638
     4  C   -0.155800
     5  C   -0.007638
     6  H    0.032945
     7  H    0.062235
     8  H    0.032945
     9  H    0.062235
 Sum of Mulliken charges=   0.00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
     1  S    0.136515
     2  C   -0.093565
     3  C    0.025307
     4  C   -0.093565
     5  C    0.025307
     6  H    0.000000
     7  H    0.000000
     8  H    0.000000
     9  H    0.000000
 Sum of Mulliken charges=   0.00000
 Electronic spatial extent (au):  =   403.3211
 Charge=     0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=     0.0000    Y=     0.0000    Z=    -0.7512  Tot=     0.7512
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=   -40.9589   YY=   -31.2715   ZZ=   -34.9393
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=    -5.2357   YY=     4.4517   ZZ=     0.7839
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=     0.0000  YYY=     0.0000  ZZZ=    -6.7831  XYY=     0.0000
  XXY=     0.0000  XXZ=     1.9186  XZZ=     0.0000  YZZ=     0.0000
  YYZ=     2.5826  XYZ=     0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=   -49.4418 YYYY=  -194.5180 ZZZZ=  -278.5648 XXXY=     0.0000
 XXXZ=     0.0000 YYYX=     0.0000 YYYZ=     0.0000 ZZZX=     0.0000
 ZZZY=     0.0000 XXYY=   -51.1174 XXZZ=   -61.8475 YYZZ=   -76.8368
 XXYZ=     0.0000 YYXZ=     0.0000 ZZXY=     0.0000
 N-N= 2.017381221874D+02 E-N=-1.708062383288D+03  KE= 5.511561533285D+02
 Symmetry A1   KE= 3.978604899866D+02
 Symmetry A2   KE= 2.150671385174D+00
 Symmetry B1   KE= 4.034482833072D+01
 Symmetry B2   KE= 1.108001636260D+02
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Fri Dec 19 10:09:28 2003, MaxMem=   20971520 cpu:       0.4
 (Enter /usr/local/chem/g03/l9999.exe)
 1\1\GINC-N41\SP\RHF\CC-pVDZ\C4H4S1\PANOR\19-Dec-2003\0\\#P HF/CC-PVDZ 
 GFPRINT SCF=TIGHT\\Thiophene\\0,1\S,0,0.,0.,1.198638\C,0,0.,1.243024,-
 0.010683\C,0,0.,0.715224,-1.272668\C,0,0.,-1.243024,-0.010683\C,0,0.,-
 0.715224,-1.272668\H,0,0.,-1.319531,-2.173349\H,0,0.,-2.283992,0.28434
 9\H,0,0.,1.319531,-2.173349\H,0,0.,2.283992,0.284349\\Version=x86-Linu
 x-G03RevB.03\State=1-A1\HF=-551.3208354\RMSD=1.987e-09\Dipole=0.,0.,-0
 .2955486\PG=C02V [C2(S1),SGV(C4H4)]\\@


 KNOWLEDGE IS EXPERIMENT'S DAUGHTER.
 -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492
 Job cpu time:  0 days  0 hours  0 minutes  4.7 seconds.
 File lengths (MBytes):  RWF=     11 Int=      0 D2E=      0 Chk=      7 Scr=      1
 Normal termination of Gaussian 03 at Fri Dec 19 10:09:29 2003.
Gaussian 98
 Entering Gaussian System, Link 0=g98
 Initial command:
 /usr/local/chem/g98/l1.exe /disk/global/panor/Gau-3110.inp -scrdir=/disk/global/panor/
 Entering Link 1 = /usr/local/chem/g98/l1.exe PID=      3111.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc.
                  All Rights Reserved.
  
 This is part of the Gaussian(R) 98 program.  It is based on
 the Gaussian 94(TM) system (copyright 1995 Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992 Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under DFARS:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, duplication or disclosure by the US Government is subject
 to restrictions as set forth in subparagraph (c)(1)(ii) of the
 Rights in Technical Data and Computer Software clause at DFARS
 252.227-7013.
  
 Gaussian, Inc.
 Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is subject
 to restrictions as set forth in subparagraph (c) of the
 Commercial Computer Software - Restricted Rights clause at FAR
 52.227-19.
  
 Gaussian, Inc.
 Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 98, Revision A.11.4,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., 
 R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, 
 A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, 
 V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, 
 S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, 
 K. Morokuma, N. Rega, P. Salvador, J. J. Dannenberg, D. K. Malick, 
 A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, 
 J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, 
 P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, 
 T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, 
 P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, 
 C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, 
 Gaussian, Inc., Pittsburgh PA, 2002.

 ***********************************************
 Gaussian 98:  x86-Linux-G98RevA.11.4 7-May-2002
                   17-Feb-2003 
 ***********************************************
 %NProcLinda=4
 Will use up to    4 processors via Linda.
 %Mem=20MW
 -------------------------------
 #P HF/cc-pVDZ GFPRINT SCF=Tight
 -------------------------------
 1/38=1/1;
 2/17=6,18=5,40=1/2;
 3/5=16,11=9,24=1,25=1,30=1/1,2,3;
 4//1;
 5/5=2,32=2,38=4/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 99/5=1,9=1/99;
 Leave Link    1 at Mon Feb 17 12:57:42 2003, MaxMem=   20971520 cpu:       0.1
 (Enter /usr/local/chem/g98/l101.exe)
 ---------
 Thiophene
 ---------
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 S                     0.        0.        1.19864 
 C                     0.        1.24302  -0.01068 
 C                     0.        0.71522  -1.27267 
 C                     0.       -1.24302  -0.01068 
 C                     0.       -0.71522  -1.27267 
 H                     0.       -1.31953  -2.17335 
 H                     0.       -2.28399   0.28435 
 H                     0.        1.31953  -2.17335 
 H                     0.        2.28399   0.28435 
 Leave Link  101 at Mon Feb 17 12:57:42 2003, MaxMem=   20971520 cpu:       0.1
 (Enter /usr/local/chem/g98/l202.exe)
 ------------------------------------------------------------------------
                         Z-MATRIX (ANGSTROMS AND DEGREES)
 CD Cent Atom  N1     Length/X     N2    Alpha/Y     N3     Beta/Z      J
 ------------------------------------------------------------------------
   1   1  S     0   0.000000          0.000000          1.198638
   2   2  C     0   0.000000          1.243024         -0.010683
   3   3  C     0   0.000000          0.715224         -1.272668
   4   4  C     0   0.000000         -1.243024         -0.010683
   5   5  C     0   0.000000         -0.715224         -1.272668
   6   6  H     0   0.000000         -1.319531         -2.173349
   7   7  H     0   0.000000         -2.283992          0.284349
   8   8  H     0   0.000000          1.319531         -2.173349
   9   9  H     0   0.000000          2.283992          0.284349
 ------------------------------------------------------------------------
                         Z-Matrix orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1         16             0        0.000000    0.000000    1.198638
    2          6             0        0.000000    1.243024   -0.010683
    3          6             0        0.000000    0.715224   -1.272668
    4          6             0        0.000000   -1.243024   -0.010683
    5          6             0        0.000000   -0.715224   -1.272668
    6          1             0        0.000000   -1.319531   -2.173349
    7          1             0        0.000000   -2.283992    0.284349
    8          1             0        0.000000    1.319531   -2.173349
    9          1             0        0.000000    2.283992    0.284349
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  S    0.000000
     2  C    1.734234   0.000000
     3  C    2.572722   1.367910   0.000000
     4  C    1.734234   2.486048   2.329666   0.000000
     5  C    2.572722   2.329666   1.430448   1.367910   0.000000
     6  H    3.620975   3.353179   2.225186   2.164019   1.084626
     7  H    2.460192   3.539334   3.379290   1.081970   2.210279
     8  H    3.620975   2.164019   1.084626   3.353179   2.225186
     9  H    2.460192   1.081970   2.210279   3.539334   3.379290
                    6          7          8          9
     6  H    0.000000
     7  H    2.640164   0.000000
     8  H    2.639062   4.361841   0.000000
     9  H    4.361841   4.567984   2.640164   0.000000
                           Interatomic angles:
       S1-C2-C3=111.5165       C2-S1-C4= 91.5748       S1-C4-C3= 77.0122
       C2-C3-C4= 79.8966       S1-C2-C5= 77.0122       S1-C3-C5= 73.859 
       C2-C3-C5=112.6961       S1-C4-C5=111.5165       C2-C5-C4= 79.8966
       C3-C5-C4=112.6961       S1-C3-H6= 97.7355       C2-C3-H6=136.5726
       S1-C4-H6=136.2387       C2-C4-H6= 92.0261       C3-H6-C4= 64.0974
       S1-C5-H6=162.2816       C2-C5-H6=156.659        C3-C5-H6=123.8594
       C4-C5-H6=123.4444       C2-S1-H7=113.971        C3-S1-H7= 84.3247
       S1-C4-H7=119.9635       C2-C4-H7=164.1762       C3-C4-H7=163.0242
       S1-H7-C5= 66.601        C2-C5-H7=102.4158       C3-C5-H7=135.2154
       C5-C4-H7=128.52         S1-H7-H6= 90.3901       C3-H6-H7= 87.5498
       H6-C4-H7=103.7978       H6-C5-H7=100.9252       S1-C2-H8=136.2387
       S1-C3-H8=162.2816       C2-C3-H8=123.4444       C4-C2-H8= 92.0261
       C4-C3-H8=156.659        S1-C5-H8= 97.7355       C2-H8-C5= 64.0974
       C5-C3-H8=123.8594       C4-C5-H8=136.5726       C2-H8-H6= 87.9739
       H6-C3-H8= 99.9829       C4-H6-H8= 87.9739       H6-C5-H8= 99.9829
       H7-C5-H8=159.0919       H7-H6-H8=111.4263       S1-C2-H9=119.9635
       S1-H9-C3= 66.601        C3-C2-H9=128.52         C4-S1-H9=113.971 
       C4-C2-H9=164.1762       C4-C3-H9=102.4158       C5-S1-H9= 84.3247
       C5-C2-H9=163.0242       C5-C3-H9=135.2154       H6-C3-H9=159.0919
       H7-S1-H9=136.3672       S1-H9-H8= 90.3901       H8-C2-H9=103.7978
       H8-C3-H9=100.9252       C5-H8-H9= 87.5498       H6-H8-H9=111.4263
 Stoichiometry    C4H4S
 Framework group  C2V[C2(S),SGV(C4H4)]
 Deg. of freedom    8
 Full point group                 C2V     NOp   4
 Largest Abelian subgroup         C2V     NOp   4
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1         16             0        0.000000    0.000000    1.198638
    2          6             0        0.000000    1.243024   -0.010683
    3          6             0        0.000000    0.715224   -1.272668
    4          6             0        0.000000   -1.243024   -0.010683
    5          6             0        0.000000   -0.715224   -1.272668
    6          1             0        0.000000   -1.319531   -2.173349
    7          1             0        0.000000   -2.283992    0.284349
    8          1             0        0.000000    1.319531   -2.173349
    9          1             0        0.000000    2.283992    0.284349
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      7.9732721      5.3575657      3.2043994
 Isotopes: S-32,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1
 Leave Link  202 at Mon Feb 17 12:57:43 2003, MaxMem=   20971520 cpu:       0.1
 (Enter /usr/local/chem/g98/l301.exe)
 Standard basis: CC-pVDZ (5D, 7F)
 ***********************************************************************************************************************************
 *             ATOMIC CENTER             *        ATOMIC ORBITAL       *                     GAUSSIAN FUNCTIONS                    *
 ***********************************************************************************************************************************
 *                                       * FUNCTION    SHELL    SCALE  *                                                           *
 *    ATOM   X-COORD  Y-COORD  Z-COORD   *  NUMBER     TYPE     FACTOR *  EXPONENT    S-COEF      P-COEF      D-COEF      F-COEF   *
 ***********************************************************************************************************************************
 *     S      0.00000  0.00000  2.26510                                                                                            *
+                                                1     S         1.00                                                               
+                                                                      0.110800D+060.247643D-030.000000D+000.000000D+000.000000D+00 
 *                                                                     0.166100D+050.192030D-020.000000D+000.000000D+000.000000D+00*
 *                                                                     0.378100D+040.996188D-020.000000D+000.000000D+000.000000D+00*
 *                                                                     0.107100D+040.402975D-010.000000D+000.000000D+000.000000D+00*
 *                                                                     0.349800D+030.128591D+000.000000D+000.000000D+000.000000D+00*
 *                                                                     0.126300D+030.303415D+000.000000D+000.000000D+000.000000D+00*
 *                                                                     0.492600D+020.421074D+000.000000D+000.000000D+000.000000D+00*
 *                                                                     0.201600D+020.230517D+000.000000D+000.000000D+000.000000D+00*
 *                                                                     0.572000D+010.202389D-010.000000D+000.000000D+000.000000D+00*
 *                                               2     S         1.00                                                              *
+                                                                      0.110800D+060.537459D-060.000000D+000.000000D+000.000000D+00 
 *                                                                     0.166100D+050.917513D-050.000000D+000.000000D+000.000000D+00*
 *                                                                     0.378100D+04-.114385D-040.000000D+000.000000D+000.000000D+00*
 *                                                                     0.349800D+03-.293236D-020.000000D+000.000000D+000.000000D+00*
 *                                                                     0.126300D+03-.147193D-010.000000D+000.000000D+000.000000D+00*
 *                                                                     0.492600D+02-.821332D-010.000000D+000.000000D+000.000000D+00*
 *                                                                     0.201600D+02-.592469D-010.000000D+000.000000D+000.000000D+00*
 *                                                                     0.572000D+010.522409D+000.000000D+000.000000D+000.000000D+00*
 *                                                                     0.218200D+010.620406D+000.000000D+000.000000D+000.000000D+00*
 *                                               3     S         1.00                                                              *
+                                                                      0.110800D+06-.162919D-060.000000D+000.000000D+000.000000D+00 
 *                                                                     0.166100D+05-.799780D-060.000000D+000.000000D+000.000000D+00*
 *                                                                     0.378100D+04-.698504D-050.000000D+000.000000D+000.000000D+00*
 *                                                                     0.126300D+030.872888D-030.000000D+000.000000D+000.000000D+00*
 *                                                                     0.492600D+020.328668D-020.000000D+000.000000D+000.000000D+00*
 *                                                                     0.201600D+020.647190D-020.000000D+000.000000D+000.000000D+00*
 *                                                                     0.572000D+01-.679256D-010.000000D+000.000000D+000.000000D+00*
 *                                                                     0.218200D+01-.227666D+000.000000D+000.000000D+000.000000D+00*
 *                                                                     0.432700D+000.643632D+000.000000D+000.000000D+000.000000D+00*
 *                                               4     S         1.00                                                              *
+                                                                      0.157000D+000.100000D+010.000000D+000.000000D+000.000000D+00 
 *                                           5-  7     P         1.00                                                              *
+                                                                      0.399700D+030.000000D+000.447541D-020.000000D+000.000000D+00 
 *                                                                     0.941900D+020.000000D+000.341668D-010.000000D+000.000000D+00*
 *                                                                     0.297500D+020.000000D+000.144279D+000.000000D+000.000000D+00*
 *                                                                     0.107700D+020.000000D+000.353956D+000.000000D+000.000000D+00*
 *                                                                     0.411900D+010.000000D+000.459605D+000.000000D+000.000000D+00*
 *                                                                     0.162500D+010.000000D+000.204866D+000.000000D+000.000000D+00*
 *                                           8- 10     P         1.00                                                              *
+                                                                      0.941900D+020.000000D+000.219395D-030.000000D+000.000000D+00 
 *                                                                     0.297500D+020.000000D+00-.161895D-020.000000D+000.000000D+00*
 *                                                                     0.107700D+020.000000D+00-.152794D-020.000000D+000.000000D+00*
 *                                                                     0.411900D+010.000000D+00-.287444D-010.000000D+000.000000D+00*
 *                                                                     0.162500D+010.000000D+000.837994D-010.000000D+000.000000D+00*
 *                                                                     0.472600D+000.000000D+000.564226D+000.000000D+000.000000D+00*
 *                                          11- 13     P         1.00                                                              *
+                                                                      0.140700D+000.000000D+000.100000D+010.000000D+000.000000D+00 
 *                                          14- 18     5D        1.00                                                              *
+                                                                      0.479000D+000.000000D+000.000000D+000.100000D+010.000000D+00 
 *---------------------------------------------------------------------------------------------------------------------------------*
 *     C      0.00000  2.34897 -0.02019                                                                                            *
+                                               19     S         1.00                                                               
+                                                                      0.666500D+040.691991D-030.000000D+000.000000D+000.000000D+00 
 *                                                                     0.100000D+040.532976D-020.000000D+000.000000D+000.000000D+00*
 *                                                                     0.228000D+030.270770D-010.000000D+000.000000D+000.000000D+00*
 *                                                                     0.647100D+020.101768D+000.000000D+000.000000D+000.000000D+00*
 *                                                                     0.210600D+020.274903D+000.000000D+000.000000D+000.000000D+00*
 *                                                                     0.749500D+010.450095D+000.000000D+000.000000D+000.000000D+00*
 *                                                                     0.279700D+010.286933D+000.000000D+000.000000D+000.000000D+00*
 *                                              20     S         1.00                                                              *
+                                                                      0.666500D+040.312368D-060.000000D+000.000000D+000.000000D+00 
 *                                                                     0.100000D+04-.272679D-040.000000D+000.000000D+000.000000D+00*
 *                                                                     0.647100D+02-.180535D-020.000000D+000.000000D+000.000000D+00*
 *                                                                     0.210600D+02-.586561D-020.000000D+000.000000D+000.000000D+00*
 *                                                                     0.749500D+01-.551393D-010.000000D+000.000000D+000.000000D+00*
 *                                                                     0.279700D+01-.669876D-010.000000D+000.000000D+000.000000D+00*
 *                                                                     0.521500D+000.547744D+000.000000D+000.000000D+000.000000D+00*
 *                                              21     S         1.00                                                              *
+                                                                      0.159600D+000.100000D+010.000000D+000.000000D+000.000000D+00 
 *                                          22- 24     P         1.00                                                              *
+                                                                      0.943900D+010.000000D+000.381090D-010.000000D+000.000000D+00 
 *                                                                     0.200200D+010.000000D+000.209480D+000.000000D+000.000000D+00*
 *                                                                     0.545600D+000.000000D+000.508557D+000.000000D+000.000000D+00*
 *                                          25- 27     P         1.00                                                              *
+                                                                      0.151700D+000.000000D+000.100000D+010.000000D+000.000000D+00 
 *                                          28- 32     5D        1.00                                                              *
+                                                                      0.550000D+000.000000D+000.000000D+000.100000D+010.000000D+00 
 *---------------------------------------------------------------------------------------------------------------------------------*
 *     C      0.00000  1.35158 -2.40499                                                                                            *
+                                               33     S         1.00                                                               
+                                                                      0.666500D+040.691991D-030.000000D+000.000000D+000.000000D+00 
 *                                                                     0.100000D+040.532976D-020.000000D+000.000000D+000.000000D+00*
 *                                                                     0.228000D+030.270770D-010.000000D+000.000000D+000.000000D+00*
 *                                                                     0.647100D+020.101768D+000.000000D+000.000000D+000.000000D+00*
 *                                                                     0.210600D+020.274903D+000.000000D+000.000000D+000.000000D+00*
 *                                                                     0.749500D+010.450095D+000.000000D+000.000000D+000.000000D+00*
 *                                                                     0.279700D+010.286933D+000.000000D+000.000000D+000.000000D+00*
 *                                              34     S         1.00                                                              *
+                                                                      0.666500D+040.312368D-060.000000D+000.000000D+000.000000D+00 
 *                                                                     0.100000D+04-.272679D-040.000000D+000.000000D+000.000000D+00*
 *                                                                     0.647100D+02-.180535D-020.000000D+000.000000D+000.000000D+00*
 *                                                                     0.210600D+02-.586561D-020.000000D+000.000000D+000.000000D+00*
 *                                                                     0.749500D+01-.551393D-010.000000D+000.000000D+000.000000D+00*
 *                                                                     0.279700D+01-.669876D-010.000000D+000.000000D+000.000000D+00*
 *                                                                     0.521500D+000.547744D+000.000000D+000.000000D+000.000000D+00*
 *                                              35     S         1.00                                                              *
+                                                                      0.159600D+000.100000D+010.000000D+000.000000D+000.000000D+00 
 *                                          36- 38     P         1.00                                                              *
+                                                                      0.943900D+010.000000D+000.381090D-010.000000D+000.000000D+00 
 *                                                                     0.200200D+010.000000D+000.209480D+000.000000D+000.000000D+00*
 *                                                                     0.545600D+000.000000D+000.508557D+000.000000D+000.000000D+00*
 *                                          39- 41     P         1.00                                                              *
+                                                                      0.151700D+000.000000D+000.100000D+010.000000D+000.000000D+00 
 *                                          42- 46     5D        1.00                                                              *
+                                                                      0.550000D+000.000000D+000.000000D+000.100000D+010.000000D+00 
 *---------------------------------------------------------------------------------------------------------------------------------*
 *     C      0.00000 -2.34897 -0.02019                                                                                            *
+                                               47     S         1.00                                                               
+                                                                      0.666500D+040.691991D-030.000000D+000.000000D+000.000000D+00 
 *                                                                     0.100000D+040.532976D-020.000000D+000.000000D+000.000000D+00*
 *                                                                     0.228000D+030.270770D-010.000000D+000.000000D+000.000000D+00*
 *                                                                     0.647100D+020.101768D+000.000000D+000.000000D+000.000000D+00*
 *                                                                     0.210600D+020.274903D+000.000000D+000.000000D+000.000000D+00*
 *                                                                     0.749500D+010.450095D+000.000000D+000.000000D+000.000000D+00*
 *                                                                     0.279700D+010.286933D+000.000000D+000.000000D+000.000000D+00*
 *                                              48     S         1.00                                                              *
+                                                                      0.666500D+040.312368D-060.000000D+000.000000D+000.000000D+00 
 *                                                                     0.100000D+04-.272679D-040.000000D+000.000000D+000.000000D+00*
 *                                                                     0.647100D+02-.180535D-020.000000D+000.000000D+000.000000D+00*
 *                                                                     0.210600D+02-.586561D-020.000000D+000.000000D+000.000000D+00*
 *                                                                     0.749500D+01-.551393D-010.000000D+000.000000D+000.000000D+00*
 *                                                                     0.279700D+01-.669876D-010.000000D+000.000000D+000.000000D+00*
 *                                                                     0.521500D+000.547744D+000.000000D+000.000000D+000.000000D+00*
 *                                              49     S         1.00                                                              *
+                                                                      0.159600D+000.100000D+010.000000D+000.000000D+000.000000D+00 
 *                                          50- 52     P         1.00                                                              *
+                                                                      0.943900D+010.000000D+000.381090D-010.000000D+000.000000D+00 
 *                                                                     0.200200D+010.000000D+000.209480D+000.000000D+000.000000D+00*
 *                                                                     0.545600D+000.000000D+000.508557D+000.000000D+000.000000D+00*
 *                                          53- 55     P         1.00                                                              *
+                                                                      0.151700D+000.000000D+000.100000D+010.000000D+000.000000D+00 
 *                                          56- 60     5D        1.00                                                              *
+                                                                      0.550000D+000.000000D+000.000000D+000.100000D+010.000000D+00 
 *---------------------------------------------------------------------------------------------------------------------------------*
 *     C      0.00000 -1.35158 -2.40499                                                                                            *
+                                               61     S         1.00                                                               
+                                                                      0.666500D+040.691991D-030.000000D+000.000000D+000.000000D+00 
 *                                                                     0.100000D+040.532976D-020.000000D+000.000000D+000.000000D+00*
 *                                                                     0.228000D+030.270770D-010.000000D+000.000000D+000.000000D+00*
 *                                                                     0.647100D+020.101768D+000.000000D+000.000000D+000.000000D+00*
 *                                                                     0.210600D+020.274903D+000.000000D+000.000000D+000.000000D+00*
 *                                                                     0.749500D+010.450095D+000.000000D+000.000000D+000.000000D+00*
 *                                                                     0.279700D+010.286933D+000.000000D+000.000000D+000.000000D+00*
 *                                              62     S         1.00                                                              *
+                                                                      0.666500D+040.312368D-060.000000D+000.000000D+000.000000D+00 
 *                                                                     0.100000D+04-.272679D-040.000000D+000.000000D+000.000000D+00*
 *                                                                     0.647100D+02-.180535D-020.000000D+000.000000D+000.000000D+00*
 *                                                                     0.210600D+02-.586561D-020.000000D+000.000000D+000.000000D+00*
 *                                                                     0.749500D+01-.551393D-010.000000D+000.000000D+000.000000D+00*
 *                                                                     0.279700D+01-.669876D-010.000000D+000.000000D+000.000000D+00*
 *                                                                     0.521500D+000.547744D+000.000000D+000.000000D+000.000000D+00*
 *                                              63     S         1.00                                                              *
+                                                                      0.159600D+000.100000D+010.000000D+000.000000D+000.000000D+00 
 *                                          64- 66     P         1.00                                                              *
+                                                                      0.943900D+010.000000D+000.381090D-010.000000D+000.000000D+00 
 *                                                                     0.200200D+010.000000D+000.209480D+000.000000D+000.000000D+00*
 *                                                                     0.545600D+000.000000D+000.508557D+000.000000D+000.000000D+00*
 *                                          67- 69     P         1.00                                                              *
+                                                                      0.151700D+000.000000D+000.100000D+010.000000D+000.000000D+00 
 *                                          70- 74     5D        1.00                                                              *
+                                                                      0.550000D+000.000000D+000.000000D+000.100000D+010.000000D+00 
 *---------------------------------------------------------------------------------------------------------------------------------*
 *     H      0.00000 -2.49355 -4.10703                                                                                            *
+                                               75     S         1.00                                                               
+                                                                      0.130100D+020.196850D-010.000000D+000.000000D+000.000000D+00 
 *                                                                     0.196200D+010.137977D+000.000000D+000.000000D+000.000000D+00*
 *                                                                     0.444600D+000.478148D+000.000000D+000.000000D+000.000000D+00*
 *                                              76     S         1.00                                                              *
+                                                                      0.122000D+000.100000D+010.000000D+000.000000D+000.000000D+00 
 *                                          77- 79     P         1.00                                                              *
+                                                                      0.727000D+000.000000D+000.100000D+010.000000D+000.000000D+00 
 *---------------------------------------------------------------------------------------------------------------------------------*
 *     H      0.00000 -4.31612  0.53734                                                                                            *
+                                               80     S         1.00                                                               
+                                                                      0.130100D+020.196850D-010.000000D+000.000000D+000.000000D+00 
 *                                                                     0.196200D+010.137977D+000.000000D+000.000000D+000.000000D+00*
 *                                                                     0.444600D+000.478148D+000.000000D+000.000000D+000.000000D+00*
 *                                              81     S         1.00                                                              *
+                                                                      0.122000D+000.100000D+010.000000D+000.000000D+000.000000D+00 
 *                                          82- 84     P         1.00                                                              *
+                                                                      0.727000D+000.000000D+000.100000D+010.000000D+000.000000D+00 
 *---------------------------------------------------------------------------------------------------------------------------------*
 *     H      0.00000  2.49355 -4.10703                                                                                            *
+                                               85     S         1.00                                                               
+                                                                      0.130100D+020.196850D-010.000000D+000.000000D+000.000000D+00 
 *                                                                     0.196200D+010.137977D+000.000000D+000.000000D+000.000000D+00*
 *                                                                     0.444600D+000.478148D+000.000000D+000.000000D+000.000000D+00*
 *                                              86     S         1.00                                                              *
+                                                                      0.122000D+000.100000D+010.000000D+000.000000D+000.000000D+00 
 *                                          87- 89     P         1.00                                                              *
+                                                                      0.727000D+000.000000D+000.100000D+010.000000D+000.000000D+00 
 *---------------------------------------------------------------------------------------------------------------------------------*
 *     H      0.00000  4.31612  0.53734                                                                                            *
+                                               90     S         1.00                                                               
+                                                                      0.130100D+020.196850D-010.000000D+000.000000D+000.000000D+00 
 *                                                                     0.196200D+010.137977D+000.000000D+000.000000D+000.000000D+00*
 *                                                                     0.444600D+000.478148D+000.000000D+000.000000D+000.000000D+00*
 *                                              91     S         1.00                                                              *
+                                                                      0.122000D+000.100000D+010.000000D+000.000000D+000.000000D+00 
 *                                          92- 94     P         1.00                                                              *
+                                                                      0.727000D+000.000000D+000.100000D+010.000000D+000.000000D+00 
 ***********************************************************************************************************************************
 There are    37 symmetry adapted basis functions of A1  symmetry.
 There are    11 symmetry adapted basis functions of A2  symmetry.
 There are    14 symmetry adapted basis functions of B1  symmetry.
 There are    32 symmetry adapted basis functions of B2  symmetry.
 Crude estimate of integral set expansion from redundant integrals=1.001.
 Integral buffers will be    262144 words long.
 Raffenetti 1 integral format.
 Two-electron integral symmetry is turned on.
    94 basis functions      228 primitive gaussians
    22 alpha electrons       22 beta electrons
       nuclear repulsion energy       201.7381377035 Hartrees.
 Leave Link  301 at Mon Feb 17 12:57:43 2003, MaxMem=   20971520 cpu:       0.0
 (Enter /usr/local/chem/g98/linda-exe/l302.exel)
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=    94 RedAO= T  NBF=    37    11    14    32
 NBsUse=    94 1.00D-04 NBFU=    37    11    14    32
 Leave Link  302 at Mon Feb 17 12:57:45 2003, MaxMem=   20971520 cpu:       0.9
 (Enter /usr/local/chem/g98/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Feb 17 12:57:45 2003, MaxMem=   20971520 cpu:       0.4
 (Enter /usr/local/chem/g98/l401.exe)
 Projected CNDO Guess.
 Initial guess orbital symmetries:
       Occupied  (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (A1)
                 (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1)
                 (A2) (B1)
       Virtual   (B2) (B1) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (B2)
                 (B2) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1)
                 (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1)
                 (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2)
                 (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1)
                 (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2)
                 (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2)
                 (B2) (B2)
 Leave Link  401 at Mon Feb 17 12:57:46 2003, MaxMem=   20971520 cpu:       0.7
 (Enter /usr/local/chem/g98/linda-exe/l502.exel)
 IExCor=   0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000
 ScaDFX=  0.0000  0.0000  0.0000  0.0000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 Using DIIS extrapolation.
 Closed shell SCF:
 Requested convergence on RMS density matrix=1.00D-08 within  64 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Integral symmetry usage will be decided dynamically.
 Keep R1 integrals in memory in canonical form, NReq=    12785896.
 IEnd=     37156 IEndB=     37156 NGot=  20971520 MDV=   8694750
 LenX=   8694750
 Symmetry not used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.

 Cycle   1  Pass 1  IDiag 1:
 E=-0.751559099163915D+03
 DIIS: error= 3.20D-01 at cycle   1.
 T= 2916. Gap= 0.455 NK=0 IS=    1 IE=   94
          NO(<0.9)=   0  NV(>0.1)=   0  22.00e < EF 0.00e >EF  Err=8.5D-11
 RMSDP=1.27D-02 MaxDP=2.87D-01

 Cycle   2  Pass 1  IDiag 1:
 E=-0.753031971905039D+03 Delta-E=       -1.472872741124
 DIIS: error= 1.55D-02 at cycle   2.
 Coeff: 0.412D-01-0.104D+01
 T= 2687. Gap= 0.454 NK=0 IS=    1 IE=   94
          NO(<0.9)=   0  NV(>0.1)=   0  22.00e < EF 0.00e >EF  Err=1.5D-11
 RMSDP=2.88D-03 MaxDP=1.09D-01

 Cycle   3  Pass 1  IDiag 1:
 E=-0.753056042285011D+03 Delta-E=       -0.024070379972
 DIIS: error= 5.99D-03 at cycle   3.
 Coeff: 0.230D-02 0.592D-02-0.101D+01
 T= 2296. Gap= 0.453 NK=0 IS=    1 IE=   94
          NO(<0.9)=   0  NV(>0.1)=   0  22.00e < EF 0.00e >EF  Err=0.0D+00
 RMSDP=6.70D-04 MaxDP=1.88D-02

 Cycle   4  Pass 1  IDiag 1:
 E=-0.753058248879175D+03 Delta-E=       -0.002206594164
 DIIS: error= 2.91D-03 at cycle   4.
 Coeff:-0.369D-02 0.108D+00-0.334D+00-0.770D+00
 T=  713. Gap= 0.451 NK=0 IS=    1 IE=   94
          NO(<0.9)=   0  NV(>0.1)=   0  22.00e < EF 0.00e >EF  Err=0.0D+00
 RMSDP=2.86D-04 MaxDP=6.45D-03

 Cycle   5  Pass 1  IDiag 1:
 E=-0.753058893114254D+03 Delta-E=       -0.000644235079
 DIIS: error= 5.70D-04 at cycle   5.
 Coeff:-0.312D-03-0.187D-02 0.106D+00 0.582D-01-0.116D+01
 RMSDP=1.22D-04 MaxDP=2.71D-03

 Cycle   6  Pass 1  IDiag 1:
 E=-0.753058960638934D+03 Delta-E=       -0.000067524680
 DIIS: error= 1.79D-04 at cycle   6.
 Coeff: 0.346D-03-0.523D-02-0.237D-01 0.366D-01 0.381D+00-0.139D+01
 RMSDP=5.08D-05 MaxDP=8.19D-04

 Cycle   7  Pass 1  IDiag 1:
 E=-0.753058971343352D+03 Delta-E=       -0.000010704418
 DIIS: error= 8.51D-05 at cycle   7.
 Coeff: 0.495D-04-0.678D-04-0.160D-01-0.861D-03 0.174D+00-0.736D-01
 Coeff:-0.108D+01
 RMSDP=2.01D-05 MaxDP=4.04D-04

 Cycle   8  Pass 1  IDiag 1:
 E=-0.753058972894779D+03 Delta-E=       -0.000001551427
 DIIS: error= 2.91D-05 at cycle   8.
 Coeff:-0.647D-04 0.118D-02 0.602D-03-0.770D-02-0.355D-01 0.243D+00
 Coeff:-0.138D+00-0.106D+01
 RMSDP=8.62D-06 MaxDP=1.59D-04

 Cycle   9  Pass 1  IDiag 1:
 E=-0.753058973077341D+03 Delta-E=       -0.000000182562
 DIIS: error= 4.33D-06 at cycle   9.
 Coeff: 0.594D-05-0.119D-03 0.652D-03 0.183D-03-0.240D-02-0.279D-01
 Coeff: 0.685D-01 0.121D+00-0.116D+01
 RMSDP=9.98D-07 MaxDP=2.03D-05

 Cycle  10  Pass 1  IDiag 1:
 E=-0.753058973081166D+03 Delta-E=       -0.000000003825
 DIIS: error= 1.19D-06 at cycle  10.
 Coeff: 0.316D-05-0.667D-04 0.117D-03 0.228D-03 0.134D-02-0.143D-01
 Coeff: 0.144D-01 0.738D-01-0.147D+00-0.929D+00
 RMSDP=2.41D-07 MaxDP=3.20D-06

 Cycle  11  Pass 1  IDiag 1:
 E=-0.753058973081446D+03 Delta-E=       -0.000000000280
 DIIS: error= 4.20D-07 at cycle  11.
 Coeff:-0.101D-05 0.224D-04-0.886D-04-0.157D-03 0.407D-03 0.511D-02
 Coeff:-0.120D-01-0.222D-01 0.156D+00 0.201D+00-0.133D+01
 RMSDP=1.31D-07 MaxDP=1.78D-06

 Cycle  12  Pass 1  IDiag 1:
 E=-0.753058973081492D+03 Delta-E=       -0.000000000046
 DIIS: error= 9.51D-08 at cycle  12.
 Coeff: 0.221D-07-0.952D-06 0.184D-04-0.264D-05-0.155D-03-0.194D-03
 Coeff: 0.157D-02 0.545D-03-0.241D-01 0.124D-01 0.256D+00-0.125D+01
 RMSDP=2.21D-08 MaxDP=2.67D-07

 Cycle  13  Pass 1  IDiag 1:
 E=-0.753058973081494D+03 Delta-E=       -0.000000000001
 DIIS: error= 1.84D-08 at cycle  13.
 Coeff: 0.339D-07-0.698D-06 0.939D-06 0.355D-05 0.141D-04-0.171D-03
 Coeff: 0.232D-03 0.810D-03-0.219D-02-0.129D-01 0.158D-01 0.247D+00
 Coeff:-0.125D+01
 RMSDP=6.04D-09 MaxDP=1.06D-07

 SCF Done:  E(RHF) =  -551.320835378     A.U. after   13 cycles
             Convg  =    0.6038D-08             -V/T =  2.0003
             S**2   =   0.0000
 KE= 5.511561552431D+02 PE=-1.708062416116D+03 EE= 4.038472877910D+02
 Leave Link  502 at Mon Feb 17 12:57:59 2003, MaxMem=   20971520 cpu:      10.0
 (Enter /usr/local/chem/g98/l601.exe)
 Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital Symmetries:
       Occupied  (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1)
                 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1)
                 (B1) (A2)
       Virtual   (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2)
                 (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (B2) (A2)
                 (A1) (B1) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (B2)
                 (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1)
                 (B2) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (A1) (B2)
                 (B1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (B1) (A2)
                 (A1) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B2)
                 (A1) (B2)
  The electronic state is 1-A1.
 Alpha  occ. eigenvalues --  -91.97839 -11.26688 -11.26685 -11.24382 -11.24286
 Alpha  occ. eigenvalues --   -8.98181  -6.66337  -6.66235  -6.66053  -1.16668
 Alpha  occ. eigenvalues --   -0.98250  -0.98170  -0.76578  -0.74726  -0.69345
 Alpha  occ. eigenvalues --   -0.57430  -0.54798  -0.52219  -0.51764  -0.47036
 Alpha  occ. eigenvalues --   -0.34341  -0.32574
 Alpha virt. eigenvalues --    0.12473   0.19223   0.19285   0.22018   0.23162
 Alpha virt. eigenvalues --    0.23251   0.26208   0.28352   0.40942   0.44010
 Alpha virt. eigenvalues --    0.54325   0.58850   0.60268   0.64886   0.67613
 Alpha virt. eigenvalues --    0.68826   0.69587   0.69658   0.71890   0.72229
 Alpha virt. eigenvalues --    0.73738   0.80197   0.80429   0.81611   0.84278
 Alpha virt. eigenvalues --    0.86753   0.87659   0.92174   0.93423   0.97783
 Alpha virt. eigenvalues --    0.98529   1.07972   1.10573   1.14206   1.16362
 Alpha virt. eigenvalues --    1.21436   1.22345   1.24601   1.28073   1.31267
 Alpha virt. eigenvalues --    1.34650   1.40989   1.52207   1.53537   1.58773
 Alpha virt. eigenvalues --    1.63419   1.74252   1.75292   1.82105   1.83804
 Alpha virt. eigenvalues --    1.87144   1.92397   1.93885   1.95322   2.01132
 Alpha virt. eigenvalues --    2.02363   2.08621   2.09708   2.21977   2.22447
 Alpha virt. eigenvalues --    2.23213   2.26718   2.33873   2.42514   2.45565
 Alpha virt. eigenvalues --    2.69358   2.69541   2.74226   2.85876   2.94970
 Alpha virt. eigenvalues --    3.05941   3.57009
          Condensed to atoms (all electrons):
              1          2          3          4          5          6
  1  S   15.364949   0.384674  -0.110255   0.384674  -0.110255   0.005006
  2  C    0.384674   4.980259   0.588364  -0.119761  -0.067855   0.005639
  3  C   -0.110255   0.588364   4.714677  -0.067855   0.501039  -0.033602
  4  C    0.384674  -0.119761  -0.067855   4.980259   0.588364  -0.035375
  5  C   -0.110255  -0.067855   0.501039   0.588364   4.714677   0.426548
  6  H    0.005006   0.005639  -0.033602  -0.035375   0.426548   0.607694
  7  H   -0.030158   0.002423   0.003787   0.417432  -0.015066  -0.004699
  8  H    0.005006  -0.035375   0.426548   0.005639  -0.033602  -0.004038
  9  H   -0.030158   0.417432  -0.015066   0.002423   0.003787  -0.000119
              7          8          9
  1  S   -0.030158   0.005006  -0.030158
  2  C    0.002423  -0.035375   0.417432
  3  C    0.003787   0.426548  -0.015066
  4  C    0.417432   0.005639   0.002423
  5  C   -0.015066  -0.033602   0.003787
  6  H   -0.004699  -0.004038  -0.000119
  7  H    0.564225  -0.000119  -0.000061
  8  H   -0.000119   0.607694  -0.004699
  9  H   -0.000061  -0.004699   0.564225
 Total atomic charges:
              1
  1  S    0.136516
  2  C   -0.155800
  3  C   -0.007638
  4  C   -0.155800
  5  C   -0.007638
  6  H    0.032945
  7  H    0.062235
  8  H    0.032945
  9  H    0.062235
 Sum of Mulliken charges=   0.00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
  1  S    0.136516
  2  C   -0.093565
  3  C    0.025307
  4  C   -0.093565
  5  C    0.025307
  6  H    0.000000
  7  H    0.000000
  8  H    0.000000
  9  H    0.000000
 Sum of Mulliken charges=   0.00000
 Electronic spatial extent (au):  =   403.3211
 Charge=     0.0000 electrons
 Dipole moment (Debye):
    X=     0.0000    Y=     0.0000    Z=    -0.7512  Tot=     0.7512
 Quadrupole moment (Debye-Ang):
   XX=   -40.9592   YY=   -31.2717   ZZ=   -34.9395
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Octapole moment (Debye-Ang**2):
  XXX=     0.0000  YYY=     0.0000  ZZZ=    -6.7831  XYY=     0.0000
  XXY=     0.0000  XXZ=     1.9186  XZZ=     0.0000  YZZ=     0.0000
  YYZ=     2.5827  XYZ=     0.0000
 Hexadecapole moment (Debye-Ang**3):
 XXXX=   -49.4422 YYYY=  -194.5196 ZZZZ=  -278.5670 XXXY=     0.0000
 XXXZ=     0.0000 YYYX=     0.0000 YYYZ=     0.0000 ZZZX=     0.0000
 ZZZY=     0.0000 XXYY=   -51.1178 XXZZ=   -61.8480 YYZZ=   -76.8374
 XXYZ=     0.0000 YYXZ=     0.0000 ZZXY=     0.0000
 N-N= 2.017381377035D+02 E-N=-1.708062415932D+03  KE= 5.511561552431D+02
 Symmetry A1   KE= 3.978604909816D+02
 Symmetry A2   KE= 2.150671440994D+00
 Symmetry B1   KE= 4.034482837802D+01
 Symmetry B2   KE= 1.108001644425D+02
 Leave Link  601 at Mon Feb 17 12:58:00 2003, MaxMem=   20971520 cpu:       0.4
 (Enter /usr/local/chem/g98/l9999.exe)
 1\1\GINC-N199\SP\RHF\CC-pVDZ\C4H4S1\PANOR\17-Feb-2003\0\\#P HF/CC-PVDZ
  GFPRINT SCF=TIGHT\\Thiophene\\0,1\S,0,0.,0.,1.198638\C,0,0.,1.243024,
 -0.010683\C,0,0.,0.715224,-1.272668\C,0,0.,-1.243024,-0.010683\C,0,0.,
 -0.715224,-1.272668\H,0,0.,-1.319531,-2.173349\H,0,0.,-2.283992,0.2843
 49\H,0,0.,1.319531,-2.173349\H,0,0.,2.283992,0.284349\\Version=x86-Lin
 ux-G98RevA.11.4\State=1-A1\HF=-551.3208354\RMSD=6.038e-09\Dipole=0.,0.
 ,-0.2955484\PG=C02V [C2(S1),SGV(C4H4)]\\@


 YOU KNOW YOU'VE SPOKEN TOO LONG WHEN THE AUDIENCE STOPS LOOKING AT
 THEIR WATCHES AND STARTS SHAKING THEM.
 Job cpu time:  0 days  0 hours  0 minutes  2.5 seconds.
 File lengths (MBytes):  RWF=   10 Int=    0 D2E=    0 Chk=    6 Scr=    1
 Normal termination of Gaussian 98.






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