# ================================================================
# Orca input file made in Gabedit
# ================================================================
!  ZINDO/S 
! PrintBasis
%pointcharges "bafwub.txt"
%cis
     nroots 28 # the number of excited states to be calculated.
     maxdim 56 # the maximum dimension of the expansion space in the Davidson procedure.
     # dcorr n
     # n=1-4. The meaning of the four algorithms
     # algorithm 1 Is perhaps the best for small systems. May use a
     #             lot of disk space
     # algorithm 2 Stores less integrals
     # algorithm 3 Is good if the system is large and only a few
     #             states are to be made. Safes disk and main memory.
     # algorithm 4 Uses only transformed RI integrals. May be the
     #             fastest for large systems and a larger number of states
     # Triplets true : do triplets states
     # EWin -3,100  (orbital energy window in Eh)
     # Etol 1e-3  the required convergence of the energies of the excited states (in Eh)
     # Rtol 1e-5  required convergence on the norm of the residual vectors.
                   # essential for metal edges. For ligand edges, the contributions are much smaller.
 end #cis
%output
     print[p_mos] 1
 end #output
* xyz -3   1

 O  2.256600 -0.355600 -0.119500
 O  -1.758400 1.570300 -0.072000
 O  0.839300 -2.009600 -1.207500
 O  -1.831300 -1.213800 1.361400
 O  -2.023100 -0.414000 -1.445300
 O  0.465400 -1.732000 1.751500
 O  0.068200 1.222300 2.039100
 O  1.011800 1.992600 -0.186200
 O  0.457200 0.623500 -2.254600
 C  1.258500 -3.342400 3.375100
 C  0.120600 -2.580500 2.644400
 C  -1.224500 -2.802100 2.978100
 C  -2.173400 -2.053400 2.262400
 C  -3.689600 -2.198000 2.561100
 C  1.676300 -3.899300 -2.457500
 C  1.889400 -2.641000 -1.572900
 C  3.183200 -2.205100 -1.243600
 C  3.280400 -1.025100 -0.493400
 C  4.666000 -0.436600 -0.111400
 C  -3.339500 3.395300 -0.025200
 C  -2.881500 1.995200 -0.515100
 C  -3.661100 1.272100 -1.425700
 C  -3.146300 0.036200 -1.854800
 C  -3.910700 -0.823100 -2.898500
 C  -0.114100 0.887700 3.450000
 C  0.282800 2.679300 2.002400
 C  1.268500 2.961100 0.881700
 C  1.789800 2.432500 -1.349700
 C  1.081400 1.903800 -2.586300
 C  0.163700 -0.051300 -3.528900
 F  0.831800 -4.366200 4.180200
 F  1.997400 -2.532800 4.201500
 F  2.168500 -3.915700 2.527400
 F  -4.469800 -2.252200 1.437300
 F  -4.021100 -3.318500 3.277200
 F  -4.190200 -1.151600 3.295000
 F  1.199700 -3.583500 -3.706600
 F  0.774600 -4.791000 -1.942500
 F  2.809200 -4.633600 -2.690700
 F  4.862500 -0.317400 1.238900
 F  5.743200 -1.147700 -0.567700
 F  4.853600 0.833500 -0.604600
 F  -2.971100 3.675100 1.266500
 F  -2.804100 4.422300 -0.763900
 F  -4.691900 3.602600 -0.059500
 F  -5.155900 -0.352800 -3.223400
 F  -3.244700 -0.905500 -4.097400
 F  -4.109500 -2.119600 -2.508600
 H  -1.520100 -3.536100 3.735500
 H  4.072200 -2.769600 -1.546700
 H  -4.632800 1.640500 -1.772700
 H  -0.400100 -0.190000 3.517400
 H  0.854400 1.061100 3.977200
 H  -0.932700 1.524300 3.863800
 H  0.703500 3.043100 2.972200
 H  -0.726200 3.128100 1.800000
 H  2.329900 2.813200 1.207800
 H  1.104600 3.997900 0.492000
 H  1.838100 3.548700 -1.392100
 H  2.812300 1.985500 -1.224900
 H  0.259100 2.587500 -2.918900
 H  1.837400 1.756900 -3.399800
 H  0.681800 -1.041500 -3.480900
 H  0.523700 0.538500 -4.401300
 H  -0.947400 -0.172300 -3.574600
*