File: 341.input

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openmolcas 25.02-2
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****SOLVENT ORBITALS****
> IF ( $MOLCAS_NPROCS != 1)
>   EXIT 36
> ENDIF

>export Molcas_Solvent=$Project.Water
>export Molcas_SolvDir=$WorkDir
>export Molcas_OldDir=$WorkDir
 &SEWARD &END
TITLE
Solvent orbitals
Multipoles
2
BASIS SET
O.ano-s.Pierloot.10s6p3d.5s4p2d.
O1             0.0000  0.0000  0.3000
End of basis
Basis set
H.ano-s.Pierloot.7s3p.3s2p.
H1              0.0000 -1.4300 -0.8070
H2              0.0000  1.4300 -0.8070
End of Basis Set
PKTHRE
1.0D-8
NoCD
END OF INPUT

>> COPY StartOrb.Sol SOLORB

>>COPY $Project.RunFile $Molcas_Solvent.RunFile

****THE REST****
 &Seward &End
Nemo
Basis Set
C.ano-s.Pierloot.10s6p3d.4s3p1d.
C 0.0  0.0  0.0
End of Basis Set
Basis set
O.ano-s.Pierloot.10s6p3d.4s3p1d.
O1  0.0  0.0  2.227708
End of Basis set
Basis Set
H.ano-s.Pierloot.7s3p.3s1p.
H1  0.0  1.751923  -1.0898995
H2  0.0 -1.751923  -1.0898995
End of Basis set
NoCD
End of input

>> COPY StartOrb.1 INPORB

 &RasScf &End
Title
FormAldehyd, a test.
LumOrb
NactEl
4 0 0
InActive
6
Ras2
4
CiRoot
1 1
1
End of Input
>>COPY $Project.JobIph JOB001

&MpProp &End
AllCenters
End of Input

>>RM INPORB

>> COPY StartOrb.2 INPORB

 &RasScf &End
Title
FormAldehyd, a test.
LumOrb
NactEl
4 0 0
InActive
6
Ras2
4
CiRoot
1 2
2
End of Input
>>COPY $Project.JobIph JOB002

 &Rassi &End
NrOfJobIphs
2 1 1
1
2
ToFile
Property
9
'Mltpl  1' 1 'Mltpl  1' 2 'Mltpl  1' 3 'Mltpl  2' 1 'Mltpl  2' 2 'Mltpl  2' 3 'Mltpl  2' 4 'Mltpl  2' 5 'Mltpl  2' 6
End of Input

 &Qmstat &End
Title
A test of RASSI+QMSTAT

Simulation Parameters
Radie
9
Permitivity
80
Translation
0.00
Rotation
0.0
Cavity
0.00
Force
0.000
Seed
88787
End Simulation Parameters

Print
10

Steps
2 2

Run
QmEq

Solvent
Coordinates
5
0.0  0.0  0.3
0.0  -1.43 -0.807
0.0   1.43 -0.807
0.0  0.0  0.3
0.0  -1.43 -0.807
0.0   1.43 -0.807
2.02712503 -3.26513692  4.15444605
2.92822388 -1.69832781  4.21343484
3.14169652 -4.39659352  3.28964238
2.36967616 -4.22152629 -3.44802239
2.24054748 -3.31555492 -5.0077951
3.49135236 -3.22615208 -2.43736841
4.97791553  1.55367991  4.2796782
6.13462555  0.852054063  3.07963962
4.46305623  3.12505566  3.54752626
AtCeChPol
3 5 4 3 5
End Solvent

Configuration
Input
0
End Configuration

QmSurrounding
ELECtrostatics
NOPEnetration
END Electrostatics
DParameters
16.517 2.129
35.356 4.556
10.904 1.405
10.904 1.405
XParameters
S2
-0.375
S6
1.7
CUTOFF
7 0
End XParameters
Damping
Dispersion
-6.64838476  -5.22591434  -4.32517889 -4.58504467
-.34146881   -0.21833165  -0.22092206 -0.21923063
-4.23157193  -1.91850438  -2.28125523  -1.91682521
-6.19610865  -3.90535461  -4.73256142  -3.77737447
-.57795931   -0.42899268  -0.43228880  -0.43771290
-.57795931   -0.42899268  -0.43228880  -0.43771290
Field
-0.3 -0.3 3
End Damping
End QmSurrounding

RassiSection
JobFiles
2
1 1
EqState
1
End RassiSection

End of Input

****

>> FILE StartOrb.Sol
#INPORB 1.0
#INFO
* SCF orbitals
       0       1
      45
      45
#ORB
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* ORBITAL    1    2
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* ORBITAL    1    3
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#OCC
* OCCUPATION NUMBERS
0.200000000000E+010.200000000000E+010.200000000000E+010.200000000000E+01
0.200000000000E+010.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+00
#ONE
* ONE ELECTRON ENERGIES
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-.509503587505E+000.451119698429E-010.670732867459E-010.228309424002E+00
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0.126829167247E+010.136026640660E+010.162144324991E+010.162905124033E+01
0.165252279959E+010.170645468740E+010.210218422623E+010.236797379029E+01
0.250425082243E+010.268168909013E+010.284501406000E+010.303276278978E+01
0.318577951934E+010.330273503758E+010.392484913796E+010.471440219308E+01
0.494738237746E+010.543194248119E+010.557281702556E+010.562995170979E+01
0.568848570653E+010.617154596685E+010.819945221461E+010.973848428039E+01
0.127805075443E+02
>> EOF



>> FILE StartOrb.1
#INPORB 1.0
#INFO
* RASSCF average (pseudo-natural) orbitals
       0       1
      48
      48
#ORB
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#OCC
* OCCUPATION NUMBERS
0.200000000000E+010.200000000000E+010.200000000000E+010.200000000000E+01
0.200000000000E+010.200000000000E+010.192585049807E+010.199666570203E+01
0.291054735770E-020.745732525469E-010.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
#ONE
* ONE ELECTRON ENERGIES
-.205820266128E+02-.113180833889E+02-.142790750617E+01-.862737953713E+00
-.663912136473E+00-.615017683716E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.554627676941E-010.725594228584E-01
0.147144731816E+000.149549012757E+000.264506156383E+000.368719252365E+00
0.377710599177E+000.382297575479E+000.427742220312E+000.470803508439E+00
0.534818319180E+000.711709645476E+000.836856506723E+000.960720986925E+00
0.111383026069E+010.117855167890E+010.126184515870E+010.137925200124E+01
0.143626405287E+010.150801574681E+010.162048726030E+010.163194084585E+01
0.185913423461E+010.191475214961E+010.209927352143E+010.214030787115E+01
0.214298460434E+010.215512868147E+010.250404422548E+010.263195019823E+01
0.263396756590E+010.307890415387E+010.329431854509E+010.335852138782E+01
0.373817541280E+010.417124165239E+010.512977576995E+010.736581260108E+01
#INDEX
IIII
II22
22SS
SSSS
SSSS
SSSS
SSSS
SSSS
SSSS
SSSS
SSSS
SSSS
>> EOF



>> FILE StartOrb.2
#INPORB 1.0
#INFO
* RASSCF average (pseudo-natural) orbitals
       0       1
      48
      48
#ORB
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#OCC
* OCCUPATION NUMBERS
0.200000000000E+010.200000000000E+010.200000000000E+010.200000000000E+01
0.200000000000E+010.200000000000E+010.199759870991E+010.100000000000E+01
0.258956393730E-020.999811726157E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
#ONE
* ONE ELECTRON ENERGIES
-.206359738425E+02-.112710711166E+02-.145982483274E+01-.859202490420E+00
-.686788239809E+00-.646147263834E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.594829048854E-010.742996298313E-01
0.144088661633E+000.166994956045E+000.256188740021E+000.351942499262E+00
0.397580558694E+000.400487870091E+000.424457680463E+000.473776384389E+00
0.524202890862E+000.732371320198E+000.845108717144E+000.999097216305E+00
0.108782042048E+010.111542558326E+010.127072273443E+010.134377769387E+01
0.144068443905E+010.152127980426E+010.163432343786E+010.181829255534E+01
0.184965168237E+010.191239981058E+010.192224886181E+010.213112500516E+01
0.213143951744E+010.214945004014E+010.247915179841E+010.260984068161E+01
0.264697883475E+010.303063451640E+010.327038645590E+010.334054649075E+01
0.380310431177E+010.415908771025E+010.507472454006E+010.733276844153E+01
#INDEX
IIII
II22
22SS
SSSS
SSSS
SSSS
SSSS
SSSS
SSSS
SSSS
SSSS
SSSS
>> EOF

>>FILE checkfile
* This file is autogenerated:
* Molcas version 19.11-470-g37001a33
* Linux lucifer 4.15.0-96-generic #97-Ubuntu SMP Wed Apr 1 03:25:46 UTC 2020 x86_64 x86_64 x86_64 GNU/Linux
* Mon Apr 27 08:22:41 2020
*
#>>   1
#> POTNUC="9.197198440198"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="29.213922007819"/5
#> SEWARD_ATTRACT="-62.243237421156"/5
#>>   2
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="7860.952950000006"/5
#> SEWARD_ATTRACT="-697.688200227037"/5
#> POTNUC="31.912856296604"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="16.053520259070"/5
#> SEWARD_ATTRACT="-38.548239733425"/5
#>>   3
#> RASSCF_ITER="4"/8
#> E_RASSCF="-113.944041597175"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="-0.000000208822"/5
#> MLTPL__1[2]="-0.935259126780"/5
#> MLTPL__2[0]="0.000544232362"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="0.154327202590"/5
#> MLTPL__2[4]="-0.000000125501"/5
#> MLTPL__2[5]="-0.154871434952"/5
#>>   4
#>>   5
#> RASSCF_ITER="4"/8
#> E_RASSCF="-113.783176150296"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.000027258101"/5
#> MLTPL__1[1]="-0.000000000295"/5
#> MLTPL__1[2]="-0.872785866690"/5
#> MLTPL__2[0]="-0.355259650777"/5
#> MLTPL__2[1]="0.000000000088"/5
#> MLTPL__2[2]="0.000033249462"/5
#> MLTPL__2[3]="0.143558729386"/5
#> MLTPL__2[4]="0.000000000938"/5
#> MLTPL__2[5]="0.211700921391"/5
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.000000454236"/5
#> MLTPL__1[1]="0.000000000385"/5
#> MLTPL__1[2]="-0.451178372808"/5
#> MLTPL__2[0]="-1.833300078160"/5
#> MLTPL__2[1]="-0.000000000007"/5
#> MLTPL__2[2]="0.000000561068"/5
#> MLTPL__2[3]="1.942535615715"/5
#> MLTPL__2[4]="0.000000005087"/5
#> MLTPL__2[5]="-0.109235537555"/5
#>>   6
#> E_RASSI[0]="-113.944041597175"/8
#> E_RASSI[1]="-113.783176150296"/8
#> TMS(SF,LEN)="0.000000000000"/6
#>>   7
#> TOTAL_ENERGY="-113.913458166271"/6
#> INDUCTION_OF_SYSTEM="0.000785745971"/6
#> REACT._FIELD_INT.="0.001781602151"/6
#> SOLV-SOLU_DISP.="0.010731316617"/6
#> QM-REGION_ENERGY="-113.922161648330"/6
#> QM-REGION_DIPOLE[0]="0.000000039864"/5
#> QM-REGION_DIPOLE[1]="0.000000189065"/5
#> QM-REGION_DIPOLE[2]="0.934871667501"/5
#> POL.ITERATIONS="5"/8
>>EOF