tests for molcas

e881a57b · Ask Hjorth Larsen · 682f0b31 · e881a57b · e881a57b · e881a57b
Commit e881a57b authored 8 years ago by Ask Hjorth Larsen
--- a/test/examples/inputs/test000.input
+++ b/test/examples/inputs/test000.input
+*$Revision: 7.8 $
+************************************************************************
+* Molecule: H2
+* Basis: DZ
+* Symmetry: x y z
+* SCF: conventional
+*
+*  This is a test to be run during first run to verify
+*   that seward and scf works at all
+*
+>export MOLCAS_PRINT=VERBOSE
+ &GATEWAY
+coord
+2
+angstrom
+H  0.350000000  0.000000000  0.000000000
+H -0.350000000  0.000000000  0.000000000
+basis
+H.DZ....
+ &SEWARD
+ &SCF
+Title
+ H2, DZ Basis set
+ &RASSCF
+Title
+ H2, DZ Basis set
+nActEl
+ 2  0 0
+Ras2
+ 1 1 0 0 0 0 0 0
+ &ALASKA
+ &SLAPAF
+ &CASPT2
--- a/test/examples/inputs/test001.input
+++ b/test/examples/inputs/test001.input
+*$Revision: 7.8 $
+*-------------------------------------------------------------------------------
+* Molecule: Ethane (C2H6)
+* Basis: ANO-S, DZ
+* Symmetry: C2h
+* Features tested: GUESSORB, SCF, DFT
+* Responsible person: B. O. Roos 041227
+* Comments:
+*-------------------------------------------------------------------------------
+ &GATEWAY
+coord 
+$MOLCAS/Test/input/C2H6.xyz 
+basis
+ANO-S-VDZ
+group
+y xz
+*-------------------------------------------------------------------------------
+ &SEWARD
+Title
+Ethane DFT test job
+*-------------------------------------------------------------------------------
+>>foreach DFT in (BLYP, B3LYP )
+ &SCF ; KSDFT = $DFT
+>>enddo 
+*-------------------------------------------------------------------------------
--- a/test/examples/inputs/test002.input
+++ b/test/examples/inputs/test002.input
+*$Revision: 7.8 $
+*-------------------------------------------------------------------------------
+* Molecule: Methyl radical (CH3)
+* Basis: ANO-S, DZP
+* Symmetry: C1
+* Features tested: SCF(UHF), DFT
+* Responsible person: B. O. Roos 041227
+* Comments:
+*-------------------------------------------------------------------------------
+ &SEWARD &END
+Title
+CH3 radical
+Basis
+C.cc-pVDZ.....
+C             -0.0038458905        0.0000068621        2.8015161928
+End of Basis
+Basis
+H.cc-pVDZ.....
+H1             2.0738473919       -0.0000163143        2.8035654722
+H2            -1.0427160672       -1.7993232371        2.8013207296
+H5            -1.0427122325        1.7993326893        2.7997491403
+End of Basis
+End of input
+*-------------------------------------------------------------------------------
+ &SCF &End
+UHF
+End of Input
+>>COPY $Project.UhfOrb UHF.ScfOrb
+*>>LINK -force UHF.ScfOrb INPORB
+*-------------------------------------------------------------------------------
+ &SCF &End
+UHF
+FILEORB
+UHF.ScfOrb
+KSDFT
+BLYP
+End of Input
--- a/test/examples/inputs/test003.input
+++ b/test/examples/inputs/test003.input
+*$Revision: 7.8 $
+*-------------------------------------------------------------------------------
+* Molecule: Ge atom
+* Basis: ANO-RCC, DZ(5s4p2d)
+* Symmetry: D2h
+* Features tested: SCF, RASSCF, MS-CASPT2, RASSI-SO
+* Responsible person: B. O. Roos 041227
+* Comments: Also testing finite nucleus in Seward
+*-------------------------------------------------------------------------------
+ &SEWARD  &END
+Title
+ Ge
+Symmetry
+ XYZ
+Finite
+multi
+0
+Basis set
+Ge.ano-rcc...5s4p2d.
+Ge    0.000000    0.000000    0.000000
+End of basis
+* Perturbing field from two charge monopoles at 'general' position
+XField
+  2
+  4.0 5.0 6.0    2.0 0.0 0.0 0.0
+ -4.0 5.0 6.0    2.0 0.0 0.0 0.0
+End of input
+*-------------------------------------------------------------------------------
+ &SCF &END
+charge
+2
+THREsholds
+1.0d-10 1.0d-6 0.5d-7 0.2d-5
+End of input
+*-------------------------------------------------------------------------------
+>>LINK FORCE JobIph_T JOBIPH
+ &RASSCF &END
+Title
+ Ge
+Symmetry
+ 1
+Spin 
+ 3
+nActEl
+ 4 0 0
+Inactive
+ 8 6
+Ras2    
+ 1 3
+Lumorb
+Levshft
+ 0.5
+ITERation
+200 50
+CIMX
+ 48
+CIROOT
+ 3 3 1
+THRS
+1.0e-10 1.0e-06 1.0e-06
+TIGHt
+1.0d-08 1.0d-6
+End of input
+*-------------------------------------------------------------------------------
+>>LINK FORCE  JobMix_T JOBMIX
+ &CASPT2 &END
+Title
+ Ge
+MAXITER
+ 25
+IPEA
+ 0.25
+Multistate
+ 3 1 2 3
+CONVergence
+ 1.0D-9
+End of input                                                                  
+*-------------------------------------------------------------------------------
+>>RM JOBIPH
+>>LINK FORCE JobIph_S JOBIPH
+ &RASSCF &END
+Title
+ Ge
+Symmetry
+ 1
+Spin 
+ 1
+nActEl
+ 4 0 0
+Inactive
+ 8 6
+Ras2    
+ 1 3
+Levshft
+ 0.5
+ITERation
+200 50
+CIMX
+ 48
+CIROOT
+ 6 6 1
+THRS
+1.0e-10 1.0e-06 1.0e-06
+TIGHt
+1.0d-08 1.0d-6
+End of input
+*-------------------------------------------------------------------------------
+>>RM JOBMIX
+>>LINK FORCE JobMix_S JOBMIX
+>>export MOLCAS_THR=1
+ &CASPT2 &END
+Title
+ Ge
+MAXITER
+ 25
+IPEA
+ 0.25
+Multistate
+ 6 1 2 3 4 5 6
+CONVergence
+ 1.0D-9
+End of input
+*-------------------------------------------------------------------------------
+>>export MOLCAS_THR=0
+>>LINK FORCE JobMix_T JOB001
+>>LINK FORCE JobMix_S JOB002
+ &RASSI &END
+Nrof JobIphs
+ 2 3 6
+ 1 2 3
+ 1 2 3 4 5 6
+Spin Orbit
+Ejob
+End of input
+*-------------------------------------------------------------------------------
--- a/test/examples/inputs/test004.input
+++ b/test/examples/inputs/test004.input
+*$Revision: 7.8 $
+*-------------------------------------------------------------------------------
+* Molecule: Water (H2O)
+* Basis: ano-s(dzp)
+* Symmetry: c2v
+* Features tested: SCF(SD) and SCF(D)
+* Responsible person: B. O. Roos 041227
+* Comments: Test includes small disk and core option
+*-------------------------------------------------------------------------------
+ &SEWARD &END
+Direct
+Title
+water, ano-s(dzp) basis set
+Symmetry
+x y
+Basis set
+H.ano-s...2s1p.
+H1 -0.783975899  0.000000000 -0.184686472 Angstrom
+End of basis
+Basis set
+O.ano-s...3s2p1d.
+O  0.0   0.0 .369372944 Angstrom
+End of basis
+End of input
+*-------------------------------------------------------------------------------
+ &SCF &END
+Title
+water, ano-s(dzp) basis set
+ITERATIONS
+ 20, 20
+Occupied
+3 1 1 0
+End of input
+*-------------------------------------------------------------------------------
+ &SEWARD &END
+Direct
+Title
+water, ano-s(dzp) basis set
+Symmetry
+x y
+Basis set
+H.ano-s...2s1p.
+H1 -0.783975899  0.000000000 -0.184686472 Angstrom
+End of basis
+Basis set
+O.ano-s...3s2p1d.
+O  0.0   0.0 .369372944 Angstrom
+End of basis
+End of input
+*-------------------------------------------------------------------------------
+ &SCF &END
+Disk
+0 0
+Title
+water, ano-s(dzp) basis set
+ITERATIONS
+ 20, 20
+Occupied
+3 1 1 0
+End of input
+*-------------------------------------------------------------------------------
+>export MOLCASDISK=15
+ &SEWARD &END
+Direct
+Title
+water, ano-s(dzp) basis set
+Symmetry
+x y
+Basis set
+H.ano-s...2s1p.
+H1 -0.783975899  0.000000000 -0.184686472 Angstrom
+End of basis
+Basis set
+O.ano-s...3s2p1d.
+O  0.0   0.0 .369372944 Angstrom
+End of basis
+End of input
+*-------------------------------------------------------------------------------
+ &SCF &END
+Core
+Disk
+111 512
+Title
+water, ano-s(dzp) basis set
+ITERATIONS
+ 20, 20
+Occupied
+3 1 1 0
+End of input
+*-------------------------------------------------------------------------------
--- a/test/examples/inputs/test005.input
+++ b/test/examples/inputs/test005.input
+*$Revision: 7.8 $
+*-------------------------------------------------------------------------------
+* Molecule: H2O
+* Basis: ano-s 3s2p1d/2s1p
+* Symmetry: C2v
+* Features tested: SEW(inline),SCF,RASSCF,CASPT2,CASPT2_GRAD,SLAPAF
+* Responsible person: B. O. Roos 041227
+* Comments: Geometry optimization with CASPT2_GRAD
+*-------------------------------------------------------------------------------
+>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<<
+ &SEWARD &END
+Symmetry
+x y
+Basis set
+H.ANO-L-MB
+H1             -0.83485   0.00000  -0.54410 angstrom
+End of basis
+Basis set
+O.ANO-L-MB
+O               0.00000   0.00000   0.14286 angstrom
+End of basis
+End of input
+*-------------------------------------------------------------------------------
+>>>>>>>>>>> if ( iter = 1 ) <<<<<<<<<<<<<<
+ &SCF &END
+Title 
+Water
+OCCUPIED
+ 3 1 1 0
+End of Input
+>>>>>>>>>  endif <<<<<<<<<<<<<<<<<<<<<<<<
+*-------------------------------------------------------------------------------
+>> LINK $Project.ScfOrb INPORB
+ &RASSCF &END
+Title
+water
+NACTEL
+ 8 0 0
+Inactive
+ 1 0 0 0
+Ras2
+ 3 2 1 0
+Symmetry
+ 1
+Spin
+ 1
+ITER
+100 100
+LUMORB
+End of Input
+*-------------------------------------------------------------------------------
+ &CASPT2 &End
+MaxIterations
+20
+IPEA
+0.0
+End of Input
+*-------------------------------------------------------------------------------
+ &Alaska &End
+End of Input
+*-------------------------------------------------------------------------------
+ &SLAPAF &END
+Iterations
+10
+End of input
+>>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<< 
+*-------------------------------------------------------------------------------
--- a/test/examples/inputs/test006.input
+++ b/test/examples/inputs/test006.input
+*$Revision: 7.8 $
+*-------------------------------------------------------------------------------
+* Molecule: H2
+* Basis: ano-l 3s2p
+* Symmetry: D2h
+* Features tested: SEW,SCF,RASSCF,CASVB
+* Responsible person: B. O. Roos 041227
+* Comments: Testing different options in CASVB
+*-------------------------------------------------------------------------------
+ &SEWARD  &END
+symmetry
+x y z
+basis set
+h.ano-l...3s2p.
+H 0.000000 0.000000 0.661404096
+end of basis
+end of input
+*-------------------------------------------------------------------------------
+ &SCF  &END
+title
+h2 molecule
+occupied
+1 0 0 0 0 0 0 0
+end of input
+*-------------------------------------------------------------------------------
+>>LINK $Project.ScfOrb INPORB
+ &RASSCF  &END
+ras2
+1 0 0 0 1 0 0 0
+*nactel
+*2 0 0
+charge=0
+lumorb
+end of input
+ &RASSCF  &END
+ras2
+1 0 0 0 1 0 0 0
+nactel
+2 0 0
+lumorb
+vb
+endvb
+end of input
+*-------------------------------------------------------------------------------
+ &CASVB  &END
+end of input
+*-------------------------------------------------------------------------------
+ &RASSCF  &END
+ras2
+1 1 1 0 1 0 0 0
+nactel
+2 0 0
+lumorb
+end of input
+ &RASSCF  &END
+ras2
+1 1 1 0 1 0 0 0
+nactel
+2 0 0
+lumorb
+vb
+con
+1 4
+con
+2 2
+con
+3 3
+symelm
+x
+irreps
+2 4 6 8
+symelm
+-x
+irreps
+1 3 5 7
+symelm
+y
+irreps
+3 4 7 8
+symelm
+-y
+coeffs
+1 2 5 6
+symelm
+z
+irreps
+5 6 7 8
+orbrel
+1 1 x
+orbrel
+1 1 y
+orbrel
+2 2 -x
+orbrel
+3 3 -y
+orbrel
+4 1 z
+endvb
+end of input
+*-------------------------------------------------------------------------------
+ &CASVB  &END
+con
+1 4
+con
+2 2
+con
+3 3
+symelm
+x
+irreps
+2 4 6 8
+symelm
+-x
+irreps
+1 3 5 7
+symelm
+y
+irreps
+3 4 7 8
+symelm
+-y
+coeffs
+1 2 5 6
+symelm
+z
+irreps
+5 6 7 8
+orbrel
+1 1 x
+orbrel
+1 1 y
+orbrel
+2 2 -x
+orbrel
+3 3 -y
+orbrel
+4 1 z
+end of input
+*-------------------------------------------------------------------------------
--- a/test/examples/inputs/test007.input
+++ b/test/examples/inputs/test007.input
+*$Revision: 7.8 $
+*-------------------------------------------------------------------------------
+* Molecule: CH2
+* Basis: cc-pvtz inline
+* Symmetry: C2v
+* Features tested: SEW,SCF,RASSCF,CASVB
+* Responsible person: B. O. Roos 041227
+* Comments:Testing different options in CASVB 
+*-------------------------------------------------------------------------------
+ &SEWARD   &END
+symmetry
+x y
+basis set
+C.cc-pvtz.dunning.10s5p2d.4s3p2d. / inline
+          6.   2
+*S-type functions
+   10    4
+    8236.00000000
+    1235.00000000
+     280.80000000
+      79.27000000
+      25.59000000
+       8.99700000
+       3.31900000
+       0.90590000
+       0.36430000
+       0.12850000
+  0.00053100 -0.00011300  0.00000000  0.00000000
+  0.00410800 -0.00087800  0.00000000  0.00000000
+  0.02108700 -0.00454000  0.00000000  0.00000000
+  0.08185300 -0.01813300  0.00000000  0.00000000
+  0.23481700 -0.05576000  0.00000000  0.00000000
+  0.43440100 -0.12689500  0.00000000  0.00000000
+  0.34612900 -0.17035200  0.00000000  0.00000000
+  0.03937800  0.14038200  1.00000000  0.00000000
+ -0.00898300  0.59868400  0.00000000  0.00000000
+  0.00238500  0.39538900  0.00000000  1.00000000
+*P-type functions
+    5    3
+      18.71000000
+       4.13300000
+       1.20000000
+       0.38270000
+       0.12090000
+  0.01403100  0.00000000  0.00000000
+  0.08686600  0.00000000  0.00000000
+  0.29021600  0.00000000  0.00000000
+  0.50100800  1.00000000  0.00000000
+  0.34340600  0.00000000  1.00000000
+*D-type functions
+    2    2
+       1.09700000
+       0.31800000
+  1.00000000  0.00000000
+  0.00000000  1.00000000
+C 0.000000 0.000000 -0.190085345
+end of basis
+basis set
+H.cc-pvtz.dunning.5s2p.3s2p. / inline
+          1.   1
+*S-type functions
+    5    3
+      33.87000000
+       5.09500000
+       1.15900000
+       0.32580000
+       0.10270000
+  0.00606800  0.00000000  0.00000000
+  0.04530800  0.00000000  0.00000000
+  0.20282200  0.00000000  0.00000000
+  0.50390300  1.00000000  0.00000000
+  0.38342100  0.00000000  1.00000000
+*P-type functions
+    2    2
+       1.40700000
+       0.38800000
+  1.00000000  0.00000000
+  0.00000000  1.00000000
+H 0.00000000 1.645045225 1.132564974
+end of basis
+end of input
+*-------------------------------------------------------------------------------
+ &SCF  &END
+occupied
+3 0 1 0
+end of input
+*-------------------------------------------------------------------------------
+ &RASSCF  &END
+inactive
+1 0 0 0
+ras2
+3 1 2 0
+nactel
+6 0 0
+lumorb
+end of input
+>>COPY $Project.JobIph $Project.JobOld
+ &RASSCF  &END
+inactive
+1 0 0 0
+ras2
+3 1 2 0
+nactel
+6 0 0
+jobiph
+vb
+con
+1 1 2 2 3 3
+con
+1 1 2 2 4 4
+con
+1 1 3 3 4 4
+con
+2 2 3 3 4 4
+con
+1 1 2 2 5 5
+con
+1 1 3 3 5 5
+con
+2 2 3 3 5 5
+con
+1 1 4 4 5 5
+con
+2 2 4 4 5 5
+con
+3 3 4 4 5 5
+con
+1 1 2 2 6 6
+con
+1 1 3 3 6 6
+con
+2 2 3 3 6 6
+con
+1 1 4 4 6 6
+con
+2 2 4 4 6 6
+con
+3 3 4 4 6 6
+con
+1 1 5 5 6 6
+con
+2 2 5 5 6 6
+con
+3 3 5 5 6 6
+con
+4 4 5 5 6 6
+con
+1 1 2 2 3 4
+con
+1 1 2 2 3 5
+con
+1 1 2 2 4 5
+con
+1 1 2 2 3 6
+con
+1 1 2 2 4 6
+con
+1 1 2 2 5 6
+con
+1 1 3 3 2 4
+con
+1 1 3 3 2 5
+con
+1 1 3 3 4 5
+con
+1 1 3 3 2 6
+con
+1 1 3 3 4 6
+con
+1 1 3 3 5 6
+con
+2 2 3 3 1 4
+con
+2 2 3 3 1 5
+con
+2 2 3 3 4 5
+con
+2 2 3 3 1 6
+con
+2 2 3 3 4 6
+con
+2 2 3 3 5 6
+con
+1 1 4 4 2 3
+con
+1 1 4 4 2 5
+con
+1 1 4 4 3 5
+con
+1 1 4 4 2 6
+con
+1 1 4 4 3 6
+con
+1 1 4 4 5 6
+con
+2 2 4 4 1 3
+con
+2 2 4 4 1 5
+con
+2 2 4 4 3 5
+con
+2 2 4 4 1 6
+con
+2 2 4 4 3 6
+con
+2 2 4 4 5 6
+con
+3 3 4 4 1 2
+con
+3 3 4 4 1 5
+con
+3 3 4 4 2 5
+con
+3 3 4 4 1 6
+con
+3 3 4 4 2 6
+con
+3 3 4 4 5 6
+con
+1 1 5 5 2 3
+con
+1 1 5 5 2 4
+con
+1 1 5 5 3 4
+con
+1 1 5 5 2 6
+con
+1 1 5 5 3 6
+con
+1 1 5 5 4 6
+con
+2 2 5 5 1 3
+con
+2 2 5 5 1 4
+con
+2 2 5 5 3 4
+con
+2 2 5 5 1 6
+con
+2 2 5 5 3 6
+con
+2 2 5 5 4 6
+con
+3 3 5 5 1 2
+con
+3 3 5 5 1 4
+con
+3 3 5 5 2 4
+con
+3 3 5 5 1 6
+con
+3 3 5 5 2 6
+con
+3 3 5 5 4 6
+con
+4 4 5 5 1 2
+con
+4 4 5 5 1 3
+con
+4 4 5 5 2 3
+con
+4 4 5 5 1 6
+con
+4 4 5 5 2 6
+con
+4 4 5 5 3 6
+con
+1 1 6 6 2 3
+con
+1 1 6 6 2 4
+con
+1 1 6 6 3 4
+con
+1 1 6 6 2 5
+con
+1 1 6 6 3 5
+con
+1 1 6 6 4 5
+con
+2 2 6 6 1 3
+con
+2 2 6 6 1 4
+con
+2 2 6 6 3 4
+con
+2 2 6 6 1 5
+con
+2 2 6 6 3 5
+con
+2 2 6 6 4 5
+con
+3 3 6 6 1 2
+con
+3 3 6 6 1 4
+con
+3 3 6 6 2 4
+con
+3 3 6 6 1 5
+con
+3 3 6 6 2 5
+con
+3 3 6 6 4 5
+con
+4 4 6 6 1 2
+con
+4 4 6 6 1 3
+con
+4 4 6 6 2 3
+con
+4 4 6 6 1 5
+con
+4 4 6 6 2 5
+con
+4 4 6 6 3 5
+con
+5 5 6 6 1 2
+con
+5 5 6 6 1 3
+con
+5 5 6 6 2 3
+con
+5 5 6 6 1 4
+con
+5 5 6 6 2 4
+con
+5 5 6 6 3 4
+con
+1 1 2 3 4 5
+con
+1 1 2 3 4 6
+con
+1 1 2 3 5 6
+con
+1 1 2 4 5 6
+con
+1 1 3 4 5 6
+con
+2 2 1 3 4 5
+con
+2 2 1 3 4 6
+con
+2 2 1 3 5 6
+con
+2 2 1 4 5 6
+con
+2 2 3 4 5 6
+con
+3 3 1 2 4 5
+con
+3 3 1 2 4 6
+con
+3 3 1 2 5 6
+con
+3 3 1 4 5 6
+con
+3 3 2 4 5 6
+con
+4 4 1 2 3 5
+con
+4 4 1 2 3 6
+con
+4 4 1 2 5 6
+con
+4 4 1 3 5 6
+con
+4 4 2 3 5 6
+con
+5 5 1 2 3 4
+con
+5 5 1 2 3 6
+con
+5 5 1 2 4 6
+con
+5 5 1 3 4 6
+con
+5 5 2 3 4 6
+con
+6 6 1 2 3 4
+con
+6 6 1 2 3 5
+con
+6 6 1 2 4 5
+con
+6 6 1 3 4 5
+con
+6 6 2 3 4 5
+con
+1 2 3 4 5 6
+guess
+orb
+1 1
+orb
+2 0 1
+orb
+3 0 0 1
+orb
+4 0 0 0 1
+orb
+5 0 0 0 0 1
+orb
+6 0 0 0 0 0 1
+fixorb
+all
+endvb
+*-------------------------------------------------------------------------------
+end of input
+ &CASVB  &END
+end of input
+*-------------------------------------------------------------------------------
--- a/test/examples/inputs/test008.input
+++ b/test/examples/inputs/test008.input
+*$Revision: 7.8 $
+*-------------------------------------------------------------------------------
+* Molecule: CH2
+* Basis: cc-pvtz inline
+* Symmetry: C2v
+* Features tested: SEW,SCF,RASSCF, CASVB
+* Responsible person: B. O. Roos 041227
+* Comments:Testing different options in CASVB 
+*-------------------------------------------------------------------------------
+ &SEWARD   &END
+symmetry
+x y
+basis set
+C.cc-pvtz.dunning.10s5p2d.4s3p2d. / inline
+          6.   2
+*S-type functions
+   10    4
+    8236.00000000
+    1235.00000000
+     280.80000000
+      79.27000000
+      25.59000000
+       8.99700000
+       3.31900000
+       0.90590000
+       0.36430000
+       0.12850000
+  0.00053100 -0.00011300  0.00000000  0.00000000
+  0.00410800 -0.00087800  0.00000000  0.00000000
+  0.02108700 -0.00454000  0.00000000  0.00000000
+  0.08185300 -0.01813300  0.00000000  0.00000000
+  0.23481700 -0.05576000  0.00000000  0.00000000
+  0.43440100 -0.12689500  0.00000000  0.00000000
+  0.34612900 -0.17035200  0.00000000  0.00000000
+  0.03937800  0.14038200  1.00000000  0.00000000
+ -0.00898300  0.59868400  0.00000000  0.00000000
+  0.00238500  0.39538900  0.00000000  1.00000000
+*P-type functions
+    5    3
+      18.71000000
+       4.13300000
+       1.20000000
+       0.38270000
+       0.12090000
+  0.01403100  0.00000000  0.00000000
+  0.08686600  0.00000000  0.00000000
+  0.29021600  0.00000000  0.00000000
+  0.50100800  1.00000000  0.00000000
+  0.34340600  0.00000000  1.00000000
+*D-type functions
+    2    2
+       1.09700000
+       0.31800000
+  1.00000000  0.00000000
+  0.00000000  1.00000000
+C 0.000000 0.000000 -0.190085345
+end of basis
+basis set
+H.cc-pvtz.dunning.5s2p.3s2p. / inline
+          1.   1
+*S-type functions
+    5    3
+      33.87000000
+       5.09500000
+       1.15900000
+       0.32580000
+       0.10270000
+  0.00606800  0.00000000  0.00000000
+  0.04530800  0.00000000  0.00000000
+  0.20282200  0.00000000  0.00000000
+  0.50390300  1.00000000  0.00000000
+  0.38342100  0.00000000  1.00000000
+*P-type functions
+    2    2
+       1.40700000
+       0.38800000
+  1.00000000  0.00000000
+  0.00000000  1.00000000
+H 0.00000000 1.645045225 1.132564974
+end of basis
+end of input
+*-------------------------------------------------------------------------------
+ &SCF  &END
+occupied
+3 0 1 0
+end of input
+*-------------------------------------------------------------------------------
+ &RASSCF  &END
+inactive
+1 0 0 0
+ras2
+3 1 2 0
+nactel
+6 0 0
+symmetry
+2
+spin
+3
+lumorb
+end of input
+*-------------------------------------------------------------------------------
+ &CASVB  &END
+crit
+energy
+guess
+aobasis
+orb 1
+ -0.00394020 -0.71976600 -0.05681390  0.23516610
+ -0.58031700  0.03282640  0.12269980 -0.01141660
+ -0.01341120  0.02300480  0.02366390 -0.02952710
+ -0.05636440 -0.39547960  0.19651680  0.10142010
+  0.03275530 -0.02278760  0.00989050 -0.00628660
+  0.00000000  0.00000000  0.00000000  0.00000000
+  0.00000000  0.00000000  0.00000000  0.63756060
+ -0.00530570 -0.14193620  0.03132920  0.04408610
+  0.29550030 -0.19497290 -0.07650840 -0.02247550
+  0.03796390 -0.01256100  0.00919260  0.00000000
+  0.00000000  0.00000000  0.00000000
+orb 2
+  0.02059600 -0.13060010  0.03891300  0.03337090
+ -0.03697890 -0.00806670 -0.08510060  0.01156470
+ -0.00221900  0.00030440  0.00115070  0.00797210
+  0.01413390 -1.09020770  0.09943740  0.32466810
+  0.00384790  0.03050670 -0.00225680 -0.01602810
+  0.00000000  0.00000000  0.00000000  0.00000000
+  0.00000000  0.00000000  0.00000000  0.22988640
+ -0.03678790 -0.01703270 -0.00321170  0.00124920
+  1.33902650 -0.08761300 -0.34755060 -0.00238550
+ -0.03176820 -0.00489920 -0.01442220  0.00000000
+  0.00000000  0.00000000  0.00000000
+orb 3
+ -0.00394020 -0.71976610 -0.05681390  0.23516610
+ -0.58031700  0.03282640  0.12269980 -0.01141660
+ -0.01341120  0.02300480  0.02366390 -0.02952710
+ -0.05636440 -0.39547960  0.19651680  0.10142010
+  0.03275530 -0.02278760  0.00989050 -0.00628660
+  0.00000000  0.00000000  0.00000000  0.00000000
+  0.00000000  0.00000000  0.00000000 -0.63756060
+  0.00530570  0.14193620 -0.03132920 -0.04408610
+ -0.29550030  0.19497290  0.07650840  0.02247550
+ -0.03796390  0.01256100 -0.00919260  0.00000000
+  0.00000000  0.00000000  0.00000000
+orb 4
+  0.02059600 -0.13060010  0.03891300  0.03337090
+ -0.03697890 -0.00806670 -0.08510060  0.01156470
+ -0.00221900  0.00030440  0.00115070  0.00797210
+  0.01413390 -1.09020770  0.09943740  0.32466810
+  0.00384790  0.03050670 -0.00225680 -0.01602810
+  0.00000000  0.00000000  0.00000000  0.00000000
+  0.00000000  0.00000000  0.00000000 -0.22988640
+  0.03678790  0.01703270  0.00321170 -0.00124920
+ -1.33902650  0.08761300  0.34755060  0.00238550
+  0.03176820  0.00489920  0.01442220  0.00000000
+  0.00000000  0.00000000  0.00000000
+orb 5
+ -0.00084600 -0.67879550  0.01061510 -0.11030940
+  0.50592150 -0.00942700  0.05903430  0.00749290
+  0.02412850 -0.00018550 -0.00472310 -0.00190090
+  0.02217300 -0.15644130  0.08903020  0.14343740
+  0.00316510  0.00495250  0.01220510  0.01639060
+ -0.39327610 -0.03819740  0.02984340  0.03036680
+  0.07564890 -0.00614280 -0.01103280  0.00000000
+  0.00000000  0.00000000  0.00000000  0.00000000
+  0.00000000  0.00000000  0.00000000  0.00000000
+  0.00000000  0.00000000  0.00000000  0.00000000
+  0.00000000  0.00000000  0.00000000
+orb 6
+ -0.00084600 -0.67879550  0.01061510 -0.11030940
+  0.50592150 -0.00942700  0.05903430  0.00749290
+  0.02412850 -0.00018550 -0.00472310 -0.00190090
+  0.02217300 -0.15644130  0.08903020  0.14343740
+  0.00316510  0.00495250  0.01220510  0.01639060
+  0.39327610  0.03819740 -0.02984340 -0.03036680
+ -0.07564890  0.00614280  0.01103280  0.00000000
+  0.00000000  0.00000000  0.00000000  0.00000000
+  0.00000000  0.00000000  0.00000000  0.00000000
+  0.00000000  0.00000000  0.00000000  0.00000000
+  0.00000000  0.00000000  0.00000000
+endguess
+optim
+report
+maxiter 2
+optim
+orbperm
+1 3 5 2 4 6
+endoptim
+report
+couple
+rumer
+optim
+report
+couple
+serber
+optim
+report
+couple
+kotani
+optim
+report
+crit
+overlap
+maxiter
+50
+optim
+fixstruc
+all
+endoptim
+report
+optim
+projcas
+endoptim
+report
+optim
+vbweights
+all
+ciweights
+all
+scorr
+report
+end of input
+*-------------------------------------------------------------------------------
--- a/test/examples/inputs/test009.input
+++ b/test/examples/inputs/test009.input
+*$Revision: 7.8 $
+*-------------------------------------------------------------------------------
+* Molecule: HF
+* Basis: ANO-L
+* Symmetry: C2v
+* Features tested: SEW,SCF,RASSCF,CASPT2,CC,MOTRA,GUGA,MRCI,CPF
+* Responsible person: B. O. Roos 041227
+* Comments: Test with small disk space.
+*-------------------------------------------------------------------------------
+>export MOLCASDISK=1
+ &SEWARD  &END
+Title
+ HF molecule
+Symmetry
+X Y
+Basis set
+F.ANO-L...4s3p2d.
+F      0.00000   0.00000   1.73300
+End of basis
+Basis set
+H.ANO-L...3s2p.
+H      0.00000   0.00000   0.00000
+End of basis
+End of input
+*-------------------------------------------------------------------------------
+ &SCF &END
+Title
+ HF molecule
+Occupied
+ 3 1 1 0
+End of input
+*-------------------------------------------------------------------------------
+ &RASSCF &END
+Title
+ HF molecule
+Symmetry
+ 1
+Spin
+ 1
+nActEl
+ 6 0 0
+CIroot
+1 1
+1
+Inactive
+ 2 0 0 0
+Ras2
+ 2 2 2 0
+LumOrb
+Thrs
+1.0E-10 1.0E-7 1.0E-7
+Iter
+50,25
+End of input
+*-------------------------------------------------------------------------------
+ &CASPT2 &END
+Title
+ Hydrogen fluoride
+MaxIterations
+20
+IPEA
+0.0
+End of input
+>>LINK -force $Project.ScfOrb INPORB
+ &MOTRA &END
+Title
+ HF molecule
+LumOrb
+End of input
+*-------------------------------------------------------------------------------
+ &GUGA &END
+Title
+ HF molecule
+Electrons
+    8
+Spin
+    1
+Symmetry
+    4
+Inactive
+    2    1    1    0
+Active
+    0    0    0    0
+CiAll
+    1
+End of Input
+*-------------------------------------------------------------------------------
+ &MRCI &END
+Title
+ HF molecule
+SDCI
+End of input
+*-------------------------------------------------------------------------------
+ &CPF &END
+Title
+ HF molecule
+Mcpf
+End of input
+*-------------------------------------------------------------------------------
+!ln -fs $Project.RasOrb RASORB
+ &RASSCF &END
+Title
+ HF molecule
+Symmetry
+ 1
+Spin
+ 1
+nActEl
+ 0 0 0
+CIroot
+1 1
+1
+Inactive
+ 3 1 1 0
+LumOrb
+OutOrbitals
+ Canonical
+Thrs
+1.0E-10 1.0E-7 1.0E-7
+Iter
+50,25
+End of input
+*-------------------------------------------------------------------------------
+ &MOTRA &END
+Title
+ HF molecule
+LumOrb
+Frozen
+ 1 0 0 0
+End of input
+*-------------------------------------------------------------------------------
+!rm INPORB
+!ln -fs $Project.RasOrb INPORB
+ &CCSDT &END
+Title
+ Hydrogen fluoride
+CCT
+*Frozen
+*1 0 0 0
+Iterations
+20
+Triply
+2
+End of input
+*-------------------------------------------------------------------------------
--- a/test/examples/inputs/test010.input
+++ b/test/examples/inputs/test010.input
+*$Revision: 7.8 $
+*-------------------------------------------------------------------------------
+* Molecule: HCl
+* Basis: ECP
+* Symmetry: C2v
+* Features tested: SEW,FFPT,SCF,MBPT2,RASSCF,CASPT2,SEW(prop)
+* Responsible person: B. O. Roos 041227
+* Comments: Test of ECP
+*-------------------------------------------------------------------------------
+>export MOLCAS_PRINT=VERBOSE
+  &SEWARD  &END
+Title
+  HCl molecule
+Symmetry
+X Y
+Basis set
+Cl.ECP.HW.3s3p.2s2p.7e-LANL2DZ.
+Cl     0.00000   0.00000   2.40000
+End of basis
+Basis set
+H.ANO-L...3s2p.
+H      0.00000   0.00000   0.00000
+End of basis
+ECPShow
+End of input
+*&GUESSORB
+*-------------------------------------------------------------------------------
+  &FFPT &END
+TITLE
+  Add a small electric field in the z direction
+DIPO
+Z 0.001
+END OF INPUT
+*-------------------------------------------------------------------------------
+  &SCF &END
+Title
+  HCl molecule
+Occupied
+  2 1 1 0
+End of input
+*-------------------------------------------------------------------------------
+  &MBPT2 &END
+Title
+  HCl molecule
+Deleted
+  0 0 0 0
+End of Input
+*-------------------------------------------------------------------------------
+  &RASSCF &END
+Title
+  HCl molecule
+Symmetry
+  1
+Spin
+  1
+nActEl
+  6 0 0
+CIroot
+1 1
+1
+Inactive
+  1 0 0 0
+Ras2
+  2 2 2 0
+LumOrb
+Thrs
+1.0E-10 1.0E-7 1.0E-7
+Iter
+50,25
+End of input
+*-------------------------------------------------------------------------------
+  &CASPT2 &END
+Title
+  HCl
+MaxIterations
+20
+IPEA
+0.0
+End of input
+*-------------------------------------------------------------------------------
+>>LINK $Project.ScfOrb INPORB
+ &SEWARD  &END
+Title
+  HCl molecule
+Symmetry
+X Y
+Basis set
+Cl.ECP.HW.3s3p.2s2p.7e-LANL2DZ.
+Cl     0.00000   0.00000   2.40000
+End of basis
+Basis set
+H.ANO-L...3s2p.
+H      0.00000   0.00000   0.00000
+End of basis
+Vectors
+OrbContributions
+EFLD
+  0
+Multipoles
+  3
+End of input
+*-------------------------------------------------------------------------------
--- a/test/examples/inputs/test011.input
+++ b/test/examples/inputs/test011.input
+*$Revision: 7.8 $
+*-------------------------------------------------------------------------------
+* Molecule: CH4
+* Basis: Primitive inline
+* Symmetry: D2
+* Features tested: SEW,SCF,MOTRA,GUGA,MRCI,GENANO
+* Responsible person: B. O. Roos 041227
+* Comments: Test of GENANO
+*-------------------------------------------------------------------------------
+ &SEWARD &END
+Title
+ Methane molecule
+Symmetry
+xy yz
+Basis set
+C..... / inline
+  6.0 2
+    9    9
+5240.6353 782.20479 178.35083 50.815942 16.823562 6.1757760 2.4180490
+.51190000 .15659000
+1. 0. 0. 0. 0. 0. 0. 0. 0.
+0. 1. 0. 0. 0. 0. 0. 0. 0.
+0. 0. 1. 0. 0. 0. 0. 0. 0.
+0. 0. 0. 1. 0. 0. 0. 0. 0.
+0. 0. 0. 0. 1. 0. 0. 0. 0.
+0. 0. 0. 0. 0. 1. 0. 0. 0.
+0. 0. 0. 0. 0. 0. 1. 0. 0.
+0. 0. 0. 0. 0. 0. 0. 1. 0.
+0. 0. 0. 0. 0. 0. 0. 0. 1.
+    5    5
+18.841800 4.1592400 1.2067100 .38554000 .12194000
+1. 0. 0. 0. 0.
+0. 1. 0. 0. 0.
+0. 0. 1. 0. 0.
+0. 0. 0. 1. 0.
+0. 0. 0. 0. 1.
+    3    3
+1.2838000 .34400000 .09220000
+1. 0. 0.
+0. 1. 0.
+0. 0. 1.
+C  0.000000  0.000000  0.000000
+End of basis
+Basis set
+H..... / inline
+  1.0 1
+    6    6
+82.636374 12.409558 2.8238540 .79767000 .25805300 .08989100
+1. 0. 0. 0. 0. 0.
+0. 1. 0. 0. 0. 0.
+0. 0. 1. 0. 0. 0.
+0. 0. 0. 1. 0. 0.
+0. 0. 0. 0. 1. 0.
+0. 0. 0. 0. 0. 1.
+    3    3
+1.6625000 .41560000 .10390000
+1. 0. 0.
+0. 1. 0.
+0. 0. 1.
+H    1.190   1.190   1.190
+End of basis
+End of input
+*-----------------------------------------------------------------------
+ &SCF &END
+Title
+ Methane molecule, start orbitals
+ITERATIONS
+ 20, 20
+Occupied
+ 2 1 1 1
+End of input
+*-----------------------------------------------------------------------
+ &MOTRA &END
+Title
+ Methane molecule.
+LumOrb
+End of input
+*-----------------------------------------------------------------------
+ &GUGA &END
+Title
+ Methane molecule.
+Electrons
+    8
+Spin
+    1
+Symmetry
+    4
+Inactive
+    1    1    1    1
+Active
+    0    0    0    0
+CiAll
+    1
+End of Input
+*-----------------------------------------------------------------------
+ &MRCI &END
+Title
+ Methane molecule
+SDCI
+End of input
+*-----------------------------------------------------------------------
+>>RM $Project.OrdInt
+*-----------------------------------------------------------------------
+>>LINK -force $Project.OneInt  ONE001
+>>LINK -force $Project.OneInt  ONE002
+>>LINK -force $Project.RunFile RUN001
+>>LINK -force $Project.RunFile RUN002
+>>LINK -force $Project.ScfOrb  NAT001
+>>LINK -force $Project.CiOrb   NAT002
+ &GENANO &END
+Title
+ Carbon atom
+Project
+sets
+ 2
+Center
+C
+Weights
+ 0.5 0.5
+end of input
+*-----------------------------------------------------------------------
--- a/test/examples/inputs/test012.input
+++ b/test/examples/inputs/test012.input
+*$Revision: 7.8 $
+*-------------------------------------------------------------------------------
+* Molecule: C
+* Basis: Primitive inline
+* Symmetry: D2h
+* Features tested: SEW,SCF,MOTRA,GUGA,MRCI,GENANO
+* Responsible person: B. O. Roos 041227
+* Comments: Test of GENANO
+*-------------------------------------------------------------------------------
+ &SEWARD &END
+Title
+ Carbon atom
+Symmetry
+x y z
+Basis set
+C..... / inline
+  6.0 2
+   10   10
+5240.6353 782.20479 178.35083 50.815942 16.823562 6.1757760 2.4180490
+.51190000 .15659000 .05480600
+1. 0. 0. 0. 0. 0. 0. 0. 0. 0.
+0. 1. 0. 0. 0. 0. 0. 0. 0. 0.
+0. 0. 1. 0. 0. 0. 0. 0. 0. 0.
+0. 0. 0. 1. 0. 0. 0. 0. 0. 0.
+0. 0. 0. 0. 1. 0. 0. 0. 0. 0.
+0. 0. 0. 0. 0. 1. 0. 0. 0. 0.
+0. 0. 0. 0. 0. 0. 1. 0. 0. 0.
+0. 0. 0. 0. 0. 0. 0. 1. 0. 0.
+0. 0. 0. 0. 0. 0. 0. 0. 1. 0.
+0. 0. 0. 0. 0. 0. 0. 0. 0. 1.
+    6    6
+18.841800 4.1592400 1.2067100 .38554000 .12194000 .04267900
+1. 0. 0. 0. 0. 0.
+0. 1. 0. 0. 0. 0.
+0. 0. 1. 0. 0. 0.
+0. 0. 0. 1. 0. 0.
+0. 0. 0. 0. 1. 0.
+0. 0. 0. 0. 0. 1.
+    3    3
+1.2838000 .34400000 .09220000
+1. 0. 0.
+0. 1. 0.
+0. 0. 1.
+C  0.000000  0.000000  0.000000
+End of basis
+End of input
+*-----------------------------------------------------------------------
+ &SCF &END
+Title
+ Carbon atom, start orbitals
+ITERATIONS
+ 20, 20
+Occupied
+ 2 0 0 0 0 0 0 0
+End of input
+*-----------------------------------------------------------------------
+ &RASSCF &END
+Title
+ Carbon atom.
+Symmetry
+ 4
+Spin
+ 3
+nActEl
+ 2 0 0
+Frozen
+ 0 0 0 0 0 0 0 0
+Inactive
+ 2 0 0 0 0 0 0 0
+Ras2
+ 0 1 1 0 0 0 0 0
+LevShft
+ 0.00
+LumOrb
+Thrs
+ 0.1d-8 0.1d-4 0.1d-4
+End of input
+*-----------------------------------------------------------------------
+ &MOTRA &END
+Title
+ Carbon atom.
+LumOrb
+End of input
+*-----------------------------------------------------------------------
+ &GUGA &END
+Title
+ Carbon atom.
+Electrons
+    4
+Spin
+    3
+Symmetry
+    8
+Inactive
+    1    0    0    0    0    0    0    0
+Active
+    0    1    1    0    0    0    0    0
+CiAll
+    4
+End of Input
+*-----------------------------------------------------------------------
+ &MRCI &END
+Title
+ Carbon atom
+SDCI
+End of input
+*-----------------------------------------------------------------------
+>>RM $Project.OrdInt
+*-----------------------------------------------------------------------
+>>LINK -force $Project.RunFile RUN001
+>>LINK -force  $Project.RunFile RUN002
+>>LINK -force  $Project.OneInt  ONE001
+>>LINK -force  $Project.OneInt  ONE002
+>>LINK -force  $Project.RasOrb  NAT001
+>>LINK -force  $Project.CiOrb   NAT002
+ &GENANO &END
+Title
+ Carbon atom
+Project
+sets
+ 2
+Center
+C
+Weights
+ 0.5 0.5
+end of input
+!rm -f ONE* NAT*
+*-----------------------------------------------------------------------
--- a/test/examples/inputs/test013.input
+++ b/test/examples/inputs/test013.input
+*$Revision: 7.8 $
+*-------------------------------------------------------------------------------
+* Molecule: H2O
+* Basis: CC-PVTZ
+* Symmetry: C1
+* Features tested: SEW,SCF,GRID_IT,LOPROP
+* Responsible person: B. O. Roos 041227
+* Comments: Test of GRID_IT and LOPROP
+*-------------------------------------------------------------------------------
+ &SEWARD &END
+Basis set
+H.cc-pvtz....
+H1 -0.783975899  0.000000000 -0.184686472 Angstrom
+H2  0.783975899  0.000000000 -0.184686472 Angstrom
+End of basis
+Basis set
+O.cc-pvtz....
+O  0.0   0.0 .369372944 Angstrom
+End of basis
+End of input
+*-------------------------------------------------------------------------------
+ &GRID_IT &END
+SPAR
+End of input
+*-------------------------------------------------------------------------------
--- a/test/examples/inputs/test014.input
+++ b/test/examples/inputs/test014.input
+*$Revision: 7.8 $
+*-------------------------------------------------------------------------------
+* Molecule: NH3
+* Basis: ANO-S DZP
+* Symmetry: C1
+* Features tested: SEW,GUESSORB,RASSCF,LOPROP
+* Responsible person: B. O. Roos 041227
+* Comments: Test of LOPROP
+*-------------------------------------------------------------------------------
+ &SEWARD  &END
+Title
+ Ammonia
+PkThrs
+1.0d-9
+Basis set
+H.ANO-S...2s1p.
+H1      0.940000     0.000000	  0.360000   /Angstrom
+H2     -0.470000     0.814064	  0.360000   /Angstrom
+H3     -0.470000    -0.814064	  0.360000   /Angstrom
+End of basis
+Basis set
+N.ANO-S...3s2p1d.
+N4   0.000000     0.000000     0.000000  /Angstrom
+End of basis
+End of input
+*-------------------------------------------------------------------------------
+*&GUESSORB &END
+*-------------------------------------------------------------------------------
+ &SCF &END
+Occupied
+ 5 
+End of input
+*-------------------------------------------------------------------------------
+ &RASSCF &END
+Title
+ Ammonia
+Symmetry
+ 1
+Spin
+ 1
+nActEl
+ 8 0 0
+Inactive
+ 1
+Ras2
+ 7
+Tight
+ 1.0-9 0.0001
+End of input
+*-------------------------------------------------------------------------------
+ &LoProp &End
+Expansion
+Midpoint
+NoField
+End of Input
+*-------------------------------------------------------------------------------
--- a/test/examples/inputs/test015.input
+++ b/test/examples/inputs/test015.input
+*$Revision: 7.8 $
+*-------------------------------------------------------------------------------
+* Molecule: Benzene C6H6
+* Basis: STO-3G
+* Symmetry: C1
+* Features tested: SEW,SCF,RASSCF,MCKINLEY,MCLR
+* Responsible person: B. O. Roos 041227
+* Comments: Test of MckKinley and MCLR
+*-------------------------------------------------------------------------------
+ &SEWARD &END
+Title
+Benzene, STO-3g Basis set E(init) -227.89094 E(final) -227.89136
+Symmetry
+x y z
+Basis set
+C.STO-3G....
+C1      -2.29959  -1.32767   0.00000
+C2       0.00000   2.65533   0.00000
+End of basis
+Basis set
+H.STO-3G....
+H1      -4.07081  -2.35028   0.00000
+H2       0.00000   4.70057   0.00000
+End of basis
+End of input
+*-------------------------------------------------------------------------------
+ &SCF &END
+Title
+Benzene, STO-3g Basis set E(init) -227.89094 E(final) -227.89136
+ITERATIONS
+ 20
+Occupied
+6 4 5 3 1 1 1 0
+End of input
+*-------------------------------------------------------------------------------
+ &RASSCF &END
+Title
+Benzene Singlet
+Symmetry
+ 1
+Spin
+ 1
+Nactel
+ 6  0  0
+Inactive Orbitals
+6 4 5 3 0 0 0 0
+Ras2 Orbitals
+0 0 0 0 2 1 2 1
+LumOrb
+Iter
+50,25
+CIMX
+20
+End of Input
+*-------------------------------------------------------------------------------
+ &MCKINLEY &END
+PERT
+HESS
+end of input
+*&MCLR
+*-------------------------------------------------------------------------------
--- a/test/examples/inputs/test016.input
+++ b/test/examples/inputs/test016.input
+*$Revision: 7.8 $
+*-------------------------------------------------------------------------------
+* Molecule: H2
+* Basis: -
+* Symmetry: -
+* Features tested: VIBROT
+* Responsible person: B. O. Roos 041227
+* Comments: Test of VIBROT, spectroscopic constants and trans. mom.
+*-------------------------------------------------------------------------------
+* Ground state, 1Sg+
+*-------------------------------------------------------------------------------
+ &VIBROT &END
+RoVibrational spectrum
+Title
+ H2 1Sg+
+Atoms
+0 H 0 H
+Potential
+0.800 -1.01861680
+1.000 -1.12334182
+1.100 -1.14893328
+1.200 -1.16386650
+1.300 -1.17132170
+1.400 -1.17348513
+1.500 -1.17189290
+1.600 -1.16764454
+1.700 -1.16153973
+1.800 -1.15416786
+1.900 -1.14596802
+2.000 -1.13727000
+2.100 -1.12832304
+2.200 -1.11931621
+2.400 -1.10166363
+2.800 -1.07005364
+3.200 -1.04530454
+3.600 -1.02767731
+4.000 -1.01612682
+5.000 -1.00367427
+6.000 -1.00077274
+10.00 -0.99997057
+Grid
+450
+Range
+0.4 5.0
+Vibrations
+3
+Rotations
+0 3
+Orbital
+0
+End of input
+*---
+>>COPY $Project.VibWvs $Project.VibWvs_GS
+*-------------------------------------------------------------------------------
+* Check ground state
+*-------------------------------------------------------------------------------
+ &VIBROT &END
+RoVibrational spectrum
+Title
+ H2 1Pu
+Atoms
+0 H 0 H
+Potential
+0.800 -0.42551985
+1.000 -0.57191384
+1.100 -0.61602598
+1.200 -0.64805116
+1.300 -0.67126306
+1.400 -0.68794049
+1.500 -0.69970706
+1.600 -0.70774314
+1.700 -0.71292179
+1.800 -0.71589877
+1.900 -0.71717290
+2.000 -0.71712800
+2.100 -0.71606216
+2.200 -0.71420874
+2.400 -0.70883728
+2.800 -0.69461676
+3.200 -0.67921291
+3.600 -0.66464735
+4.000 -0.65175468
+5.000 -0.62788932
+6.000 -0.61403297
+10.00 -0.59852060
+Grid
+450
+Range
+0.4 5.0
+Vibrations
+3
+Rotations
+1 4
+Orbital
+1
+End of input
+*---
+>>COPY $Project.VibWvs $Project.VibWvs_XS
+*-------------------------------------------------------------------------------
+* Check excited state
+*-------------------------------------------------------------------------------
+>>LINK $Project.VibWvs_GS VIBWVS1
+>>LINK $Project.VibWvs_XS VIBWVS2
+*-------------------------------------------------------------------------------
+ &VIBROT &END
+Transition moments
+Observable
+Dipole Moment
+0.800 0.57938359
+1.000 0.62852037
+1.100 0.65216622
+1.200 0.67506184
+1.300 0.69709869
+1.400 0.71821433
+1.500 0.73833904
+1.600 0.75741713
+1.700 0.77538706
+1.800 0.79219774
+1.900 0.80778988
+2.000 0.82211035
+2.100 0.83510594
+2.200 0.84672733
+2.400 0.86565481
+2.800 0.88532063
+3.200 0.88056207
+3.600 0.85474708
+4.000 0.81515210
+5.000 0.70549066
+6.000 0.62103112
+10.00 0.46501146
+End of Input
+*-------------------------------------------------------------------------------
+* Check excited state
+*-------------------------------------------------------------------------------
--- a/test/examples/inputs/test017.input
+++ b/test/examples/inputs/test017.input
+*$Revision: 7.8 $
+*-------------------------------------------------------------------------------
+* Molecule: CH4
+* Basis: cc-pVDZ
+* Symmetry: C2v
+* Features tested: SEW,SCF(DFT),ALASKA,SLAPAF
+* Responsible person: B. O. Roos 041230
+* Comments: DFT Geometry optimization
+*-------------------------------------------------------------------------------
+>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<<
+>export MOLCAS_PRINT=VERBOSE
+ &SEWARD &END
+Symmetry
+x z
+Basis Set
+C.cc-pVDZ....
+C 0.0 0.0 0.0
+End of Basis
+Basis Set
+H.cc-pVDZ....
+HA             1.67103            -1.18160             0.0000000000
+HB             0.0000000000        1.18160             1.67103
+End of Basis
+End of input
+*-------------------------------------------------------------------------------
+ &SCF &END
+KSDFT
+B3LYP
+End of Input
+*-------------------------------------------------------------------------------
+ &ALASKA &END
+End of Input
+*-------------------------------------------------------------------------------
+ &SLAPAF &END
+End of Input
+*&Last_Energy
+>>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<< 
+*-------------------------------------------------------------------------------
--- a/test/examples/inputs/test018.input
+++ b/test/examples/inputs/test018.input
+*$Revision: 7.8 $
+*-------------------------------------------------------------------------------
+* Molecule: NH3
+* Basis: ANO-S(DZ)
+* Symmetry: Cs
+* Features tested: SEW,SCF,RASSCF,ALASKA,SLAPAF,CASPT2,MOTRA,GUGA,MRCI
+* Responsible person: B. O. Roos 041227
+* Comments: Geometry optimization of NH3 plus CASPT2 and MRCI
+*-------------------------------------------------------------------------------
+>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<<
+ &SEWARD &END
+Title
+ NH3, pyramidal
+Symmetry
+ Y
+PkThrs
+1.0E-10
+SDipole
+Basis Set
+N.ANO-S...3s2p.
+N              -.0182465710         .0000000000         .1530787903
+End of Basis
+Basis set
+H.ANO-S...2s.
+H1             2.0029049346         .0000000000        -.7247443064
+H2             -.9431621088        1.6403731641        -.7010927419
+End of Basis
+End of Input
+*-------------------------------------------------------------------------------
+>>>>>>>>>>> if ( iter = 1 ) <<<<<<<<<<<<<<
+ &SCF &END
+Title
+ NH3, pyramidal
+Occupied
+ 4 1
+Iterations
+40
+End of Input
+>>>>>>>>>  endif <<<<<<<<<<<<<<<<<<<<<<<<
+*-------------------------------------------------------------------------------
+ &RASSCF &END
+Title
+ NH3, pyramidal
+Symmetry
+1
+Spin
+1
+Nactel
+ 8  0  0
+CIROOT
+  1  1
+  1
+INACTIVE ORBITALS
+ 1 0
+RAS2 ORBITALS
+ 5 2
+*LUMORB
+ITER
+40,20
+CIMX
+20
+*print
+*6 1 1 5 5 5 1 1 1 1
+END OF INPUT
+*-------------------------------------------------------------------------------
+ &ALASKA &END
+End of input
+*-------------------------------------------------------------------------------
+ &SLAPAF &END
+Internal coordinates
+r1 = Bond N H1
+r2 = Bond N H2
+t1 = Angle H1 N H2
+t2 = Angle H2 N H2(Y)
+Vary
+b  = 1.0 r1 + 1.0 r2
+a  = 1.0 t1 + 1.0 t2
+Fixed
+b  = 1.0 r1 - 1.0 r2
+a  = 1.0 t1 - 1.0 t2
+End of internal
+Iterations
+20
+End of input
+*&Last_Energy
+>>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<< 
+*-------------------------------------------------------------------------------
+>>RM $Project.RasOrb
+>>RM $Project.RunFile
+*-------------------------------------------------------------------------------
+ &SEWARD &END
+Title
+ NH3, pyramidal
+Symmetry
+ Y
+PkThrs
+1.0E-10
+SDipole
+Basis Set
+N.ANO-S...3s2p.
+N               .0000000000         .0000000000         .2421147853
+End of Basis
+Basis set
+H.ANO-S...2s.
+H1             1.7774473205         .0000000000        -.5649344992
+H2             -.8887236786        1.5393145229        -.5649344990
+End of Basis
+End of Input
+*-------------------------------------------------------------------------------
+ &GUESSORB &END
+End of Input
+*-------------------------------------------------------------------------------
+ &RASSCF &END
+Title
+ NH3, pyramidal
+Symmetry
+1
+Spin
+1
+Nactel
+ 8  0  0
+CIROOT
+  1  1
+  1
+INACTIVE ORBITALS
+ 1 0
+RAS2 ORBITALS
+ 5 2
+LumOrb
+ITER
+40,20
+CIMX
+20
+END OF INPUT
+*-------------------------------------------------------------------------------
+ &CASPT2 &END
+Title
+ NH3
+MaxIterations
+20
+IPEA
+0.0
+End of input
+*-------------------------------------------------------------------------------
+ &MOTRA &END
+Title
+ NH3
+JobIph
+End of input
+*-------------------------------------------------------------------------------
+ &GUGA &END
+Title
+ NH3
+Electrons
+    8
+Spin
+    1
+Symmetry
+    2
+Inactive
+    1    0
+Active
+    3    1
+CiAll
+    1
+End of Input
+*-------------------------------------------------------------------------------
+ &MRCI &END
+Title
+NH3
+SDCI
+End of input
+*-------------------------------------------------------------------------------
+ &MRCI &END
+Title
+NH3
+ACPF
+End of input
+*-------------------------------------------------------------------------------
--- a/test/examples/inputs/test019.input
+++ b/test/examples/inputs/test019.input
+*$Revision: 7.8 $
+*-------------------------------------------------------------------------------
+* Molecule: C4H8
+* Basis: STO-3G
+* Symmetry: D2h
+* Features tested: SEW,SCF,ALASKA,SLAPAF
+* Responsible person: B. O. Roos 041227
+* Comments: SCF Geometry optimization
+*-------------------------------------------------------------------------------
+>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<<
+ &SEWARD &END
+Direct
+Symmetry
+z y x
+Basis set
+C.STO-3G....
+C              1.4778679048        1.4778679070        0.0000000000
+End of Basis
+Basis set
+H.STO-3G....
+H              2.3144343968        2.3144344233        1.6682709799
+End of Basis
+End of Input
+*-------------------------------------------------------------------------------
+ &SCF &END
+Iterations
+20
+Core
+End of Input
+*-------------------------------------------------------------------------------
+ &ALASKA &END
+End of Input
+*-------------------------------------------------------------------------------
+ &SLAPAF &END
+Iterations
+20
+End of input
+*&Last_Energy
+>>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<< 
+*-------------------------------------------------------------------------------