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&GATEWAY
COORD
22

H  0.713547  3.497551  0.086427
C  0.008976  2.439486  0.060334
C -1.335913  2.459537  0.022115
H -1.676386  3.370827 -0.009214
C -2.140693  1.211219  0.090398
H -3.143326  1.222415  0.178516
C -1.395799  0.011240  0.056309
C -2.117808 -1.245332  0.087350
N  0.029656 -0.064447 -0.061409
C  0.760562  1.202944  0.011401
C -1.538739 -2.404860  0.023737
C  0.024566 -2.392521 -0.002805
C  0.719659 -1.300059 -0.008799
C  2.056181  1.238726 -0.036487
C  2.817793  0.014540 -0.167667
C  2.091125 -1.185369 -0.066053
H -3.136086 -1.180889  0.153520
H -2.110865 -3.196821 -0.042528
H  0.466803 -3.315123 -0.022526
H  2.612724  2.098720  0.091009
H  3.808947  0.093596 -0.450825
H  2.653047 -2.274393 -0.148409

GROUP = nosym
TITLE = Molcas-SP
BASIS = ANO-S-VDZP
* possibly different basis here,original ANO-S-VDZP, no RI aux basis for cc-pvdz
EFLD
0

&SEWARD
CHOLESKY

**     ================ Singlet states ================
**     Generate singlet orbitals
**     Uncomment the following line in order to restart the orbitals:
*      >> COPY FORCE SingletOrbitals.RasOrb INPORB

* add electric field
&FFPT
 EFLD
 X  0.33946190E-02
 ORIG   0.0    0.0    0.0

&RASSCF
* singlets
SPIN   = 1
* total number of active electrons, max holes in RAS1, max electrons in RAS3
NACTEL = 6,0,0
* number of doubly occupied (inactive) orbitals in each symmetry
INACT  = 41
* Number of orbitals in each symmetry in RAS2
RAS2   = 6
*number of roots in average calculation NROOTS, dimension of small CI matrix in Davidson procedure LROOTS; state average with equal weights
CIROOT = 5,5,1
**     Uncomment the following line in order to restart the orbitals:
*LUMORB
**     Uncomment the following lines in order to change the orbital order:
*ALTER
*1
*1 1 2

>> SAVE $Project.rasscf.molden SingletOrbitals.molden
>> SAVE $Project.RasOrb SingletOrbitals.RasOrb
>> SAVE $Project.JobIph JOB001


**     ================ Triplet states ================
**     Uncomment the following line in order to restart the orbitals:
*      >> COPY FORCE TripletOrbitals.RasOrb INPORB

&RASSCF
* triplet
SPIN   = 3
NACTEL = 6,0,0
INACT  = 41
RAS2   = 6
CIROOT = 3,3,1
**     Uncomment the following line in order to restart the orbitals:
*LUMORB
**     Uncomment the following lines in order to change the orbital order:
*ALTER
*1
*1 1 2

>> SAVE $Project.rasscf.molden TripletOrbitals.molden
>> SAVE $Project.RasOrb TripletOrbitals.RasOrb
>> SAVE $Project.JobIph JOB002

**     ================ Final RASSI calculation ================
&RASSI
* Number of JobIphs, numbers of states to be read from each JobIph. Following lines: specific roots for each JobIph
NROFJOBIPHS
2 5 3
1 2 3 4 5
1 2 3
* print out CI coefficients  from each JobIph
CIPR
* print transition densities to ASCII files and to 'rassi.h5'. Not using NTOCalc directly because WFA more flexible
TRD1

* ====== generate NTOs with ground state ======
&WFA
h5fi $Project.rassi.h5
H5OR

* ===== generate NTOs with S1 ======
&WFA
h5fi $Project.rassi.h5
refst 2
H5OR