Changes to parsing of basic system information in Gaussian output

test/examples/al.inp

+%mem=24000000
+#ROHF/6-311G* 
+
+atom calc
+casno=7429905
+method=9
+basis=7
+
+0 2
+Al
+
+

test/examples/al.out

+ Entering Gaussian System, Link 0=g98
+ Initial command:
+ /usr/local/apps/g98/g98/l1.exe /wrk/rdj3/Gau-12985.inp -scrdir=/wrk/rdj3/
+ Entering Link 1 = /usr/local/apps/g98/g98/l1.exe PID=     12986.
+  
+ 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.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, D. K. Malick, A. D. Rabuck, K. Raghavachari, 
+ J. B. Foresman, J. Cioslowski, J. V. Ortiz, 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, 
+ C. Gonzalez, 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, 1998.
+
+ *********************************************
+ Gaussian 98:  x86-Linux-G98RevA.4 11-Sep-1998
+                  18-Jul-2000 
+ *********************************************
+ %mem=24000000
+ -------------
+ #ROHF/6-311G*
+ -------------
+ 1/38=1/1;
+ 2/17=6,18=5/2;
+ 3/5=4,6=6,7=1,11=2,25=1,30=1/1,2,3;
+ 4/7=6/1;
+ 5/5=2,32=1,38=4/2;
+ 6/7=2,8=2,9=2,10=2,28=1/1;
+ 99/5=1,9=1/99;
+ -----------------------
+ atom calc casno=7429905
+ -----------------------
+ Symbolic Z-matrix:
+ Charge =  0 Multiplicity = 2
+ Al
+ ------------------------------------------------------------------------
+                         Z-MATRIX (ANGSTROMS AND DEGREES)
+ CD Cent Atom  N1     Length/X     N2    Alpha/Y     N3     Beta/Z      J
+ ------------------------------------------------------------------------
+   1   1  Al
+ ------------------------------------------------------------------------
+                         Z-Matrix orientation:                         
+ ---------------------------------------------------------------------
+ Center     Atomic     Atomic              Coordinates (Angstroms)
+ Number     Number      Type              X           Y           Z
+ ---------------------------------------------------------------------
+    1         13             0        0.000000    0.000000    0.000000
+ ---------------------------------------------------------------------
+ Symmetry turned off:
+ Atomic calculation.
+ Stoichiometry    Al(2)
+ Framework group  KH  
+ Deg. of freedom    0
+ Full point group                 KH      NOp   1
+ Standard basis: 6-311G(d) (5D, 7F)
+ Integral buffers will be    262144 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned off.
+    26 basis functions       46 primitive gaussians
+     7 alpha electrons        6 beta electrons
+       nuclear repulsion energy         0.0000000000 Hartrees.
+ One-electron integrals computed using PRISM.
+ NBasis=    26 RedAO= T  NBF=    26
+ NBsUse=    26 1.00D-04 NBFU=    26
+ Projected CNDO Guess.
+ Requested convergence on RMS density matrix=1.00D-04 within  64 cycles.
+ Requested convergence on MAX density matrix=1.00D-02.
+ Requested convergence on             energy=5.00D-05.
+ Keep R1 and R2 integrals in memory in canonical form, NReq=      580172.
+ SCF Done:  E(ROHF) =  -241.869965540     A.U. after    6 cycles
+             Convg  =    0.2715D-04             -V/T =  2.0002
+             S**2   =   0.7500
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.7500,   after     0.7500
+
+ **********************************************************************
+
+            Population analysis using the SCF density.
+
+ **********************************************************************
+
+ Alpha  occ. eigenvalues --  -58.50156  -4.90822  -3.21733  -3.21733  -3.21385
+ Alpha  occ. eigenvalues --   -0.38273  -0.04455
+ Alpha virt. eigenvalues --    0.01981   0.01981   0.17803   0.19123   0.19123
+ Alpha virt. eigenvalues --    0.26979   0.65742   0.65742   0.65877   0.65877
+ Alpha virt. eigenvalues --    0.65935   0.84766   0.84766   0.85418   4.41849
+ Alpha virt. eigenvalues --    8.63326   8.63326   8.63511 122.50603
+          Condensed to atoms (all electrons):
+              1
+  1  Al  13.000000
+ Total atomic charges:
+              1
+  1  Al   0.000000
+ Sum of Mulliken charges=   0.00000
+ Atomic charges with hydrogens summed into heavy atoms:
+              1
+  1  Al   0.000000
+ Sum of Mulliken charges=   0.00000
+          Atomic-Atomic Spin Densities.
+              1
+  1  Al   1.000000
+ Total atomic spin densities:
+              1
+  1  Al   1.000000
+ Sum of Mulliken spin densities=   1.00000
+                       Isotropic Fermi Contact Couplings
+     Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
+   1  Al(27)             0.00000       0.00000       0.00000       0.00000
+ Electronic spatial extent (au):  <R**2>=    33.3402
+ Charge=     0.0000 electrons
+ Dipole moment (Debye):
+    X=     0.0000    Y=     0.0000    Z=     0.0000  Tot=     0.0000
+ Quadrupole moment (Debye-Ang):
+   XX=   -19.9441   YY=   -12.4500   ZZ=   -12.4500
+   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
+ Octapole moment (Debye-Ang**2):
+  XXX=     0.0000  YYY=     0.0000  ZZZ=     0.0000  XYY=     0.0000
+  XXY=     0.0000  XXZ=     0.0000  XZZ=     0.0000  YZZ=     0.0000
+  YYZ=     0.0000  XYZ=     0.0000
+ Hexadecapole moment (Debye-Ang**3):
+ XXXX=   -73.0035 YYYY=   -27.6779 ZZZZ=   -27.6779 XXXY=     0.0000
+ XXXZ=     0.0000 YYYX=     0.0000 YYYZ=     0.0000 ZZZX=     0.0000
+ ZZZY=     0.0000 XXYY=   -16.7802 XXZZ=   -16.7802 YYZZ=    -9.2260
+ XXYZ=     0.0000 YYXZ=     0.0000 ZZXY=     0.0000
+ N-N= 0.000000000000D+00 E-N=-5.784395170191D+02  KE= 2.418204398905D+02
+ 1\1\GINC-QCHEM5\SP\ROHF\6-311G(d)\Al1(2)\RDJ3\18-Jul-2000\0\\#ROHF/6-3
+ 11G*\\atom calc casno=7429905\\0,2\Al\\Version=x86-Linux-G98RevA.4\HF=
+ -241.8699655\RMSD=2.715e-05\Dipole=0.,0.,0.\PG=KH\\@
+
+
+            THE IRISH PIG
+ 'TWAS AN EVENING IN NOVEMBER,
+ AS I VERY WELL REMEMBER
+ I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE,
+ BUT MY KNEES WERE ALL A'FLUTTER
+ SO I LANDED IN THE GUTTER,
+ AND A PIG CAME UP AND LAY DOWN BY MY SIDE.
+
+ YES, I LAY THERE IN THE GUTTER
+ THINKING THOUGHTS I COULD NOT UTTER
+ WHEN A COLLEEN PASSING BY DID SOFTLY SAY,
+ 'YE CAN TELL A MAN THAT BOOZES
+ BY THE COMPANY THAT HE CHOOSES.' -
+ AT THAT, THE PIG GOT UP AND WALKED AWAY!
+     -- THE ECONOMIST, AUGUST 23, 1986
+ Job cpu time:  0 days  0 hours  0 minutes 21.3 seconds.
+ File lengths (MBytes):  RWF=    6 Int=    0 D2E=    0 Chk=    5 Scr=    1
+ Normal termination of Gaussian 98.

test/examples/m61b5.inp

+%mem=36000000
+#PBEPBE/cc-pVDZ opt=z-matrix freq
+
+Al2+ 
+casno=32752946
+method=61
+basis=5
+
+1 2
+Al
+Al 1 r
+
+r 2.75
+
+