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  • Committer: Bazaar Package Importer
  • Author(s): Michael Banck
  • Date: 2005-11-27 11:41:49 UTC
  • mfrom: (1.1.2 upstream)
  • Revision ID: james.westby@ubuntu.com-20051127114149-zgz9r3gk50w8ww2q
Tags: 2.3.0-1
* New upstream release.
* debian/rules (SONAME): Activate awk snippet for automatic so-name
  detection again, resulting in a bump to `7' and making a `c2a' for
  the C++ allocator change unnecessary; closes: #339232.
* debian/patches/00list (08_gcc-4.0_fixes): Removed, no longer needed.
* debian/rules (test): Remove workarounds, do not abort build if tests
  fail.
* debian/ref: Removed.
* debian/control.in (libsc): Added Conflict against libsc6c2.

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test_basis:
 
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6-311++G**
 
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method:
 
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scf
 
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test_lindep_tol:
 
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0.0001 0.0500
 
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followed:
 
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lindep_tol:
 
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0.0001
 
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fzv:
 
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fixed:
 
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test_method:
 
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scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
 
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test_molecule_multiplicity:
 
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1   3
 
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frequencies:
 
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no
 
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test_molecule_symmetry:
 
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c2v c2v
 
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label:
 
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orthogonalization set series
 
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gradient:
 
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yes
 
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test_gradient:
 
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yes yes
 
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socc:
 
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auto
 
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state:
 
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3
 
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optimize:
 
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no
 
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docc:
 
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auto
 
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ch2:
 
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  C  0.00  0.00 -0.10
 
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  H  0.00  0.86  0.60
 
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  H  0.00 -0.86  0.60
 
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fzc:
 
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h2o:
 
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  O  0.00 0.00  0.37
 
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  H  0.78 0.00 -0.18
 
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  H -0.78 0.00 -0.18
 
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molecule:
 
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  C  0.00  0.00 -0.10
 
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  H  0.00  0.86  0.60
 
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  H  0.00 -0.86  0.60
 
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test_molecule:
 
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h2o ch2
 
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grid:
 
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default
 
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test_orthog_method:
 
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gramschmidt canonical symmetric
 
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orthog_method:
 
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gramschmidt
 
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basis:
 
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6-311++G**
 
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checkpoint:
 
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no
 
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restart:
 
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no
 
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symmetry:
 
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c2v