****SOLVENT ORBITALS****
> IF ( $MOLCAS_NPROCS != 1)
>   EXIT 36
> ENDIF

>export Molcas_Solvent=$Project.Water
&SEWARD &END
NEMO
TITLE
Solvent Orbitals
Multipoles
2
BASIS SET
O.ano-s.Pierloot.10s6p3d.4s3p1d.
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

>> FILE SOLORB
#INPORB 1.1
#INFO
* SCF orbitals
       0       1
      36
      36
#ORB
* ORBITAL    1    1
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* ORBITAL    1    2
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* ORBITAL    1    3
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* ORBITAL    1    9
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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
#ONE
* ONE ELECTRON ENERGIES
-.205696392840E+02-.135461806455E+01-.719926738885E+00-.585676029239E+00
-.509679542711E+000.488012151239E-010.716133339025E-010.291066043676E+00
0.307685514149E+000.334200537672E+000.346851348219E+000.394621725472E+00
0.441554759136E+000.500531052118E+000.573410253802E+000.712499241943E+00
0.889203147724E+000.967344878122E+000.126927637678E+010.175976153489E+01
0.184743597347E+010.186703047512E+010.195461599962E+010.203473467547E+01
0.212322326905E+010.214170194813E+010.230459460457E+010.288830056102E+01
0.302972122356E+010.311190366410E+010.316170878520E+010.340480048067E+01
0.366978343954E+010.445603312927E+010.509361381144E+010.741958071561E+01
#INDEX
* 1234567890
0 IIIIISSSSS
1 SSSSSSSSSS
2 SSSSSSSSSS
3 SSSSSS
>> EOF

>>COPY $Project.RunFile $Molcas_Solvent.RunFile

****THE QM-REGION****
&SEWARD &END
NEMO
TITLE
Integral for Test of QMSTAT
Multipoles
2
BASIS SET
F.ano-s.Pierloot.10s6p3d.3s2p
F   0.0   0.0     0.0
End Basis Set
Basis Set
H.ano-s.Pierloot.7s3p.2s1p.
 H    0.0  0.0 1.697938
End of Basis Set
PKTHRE
1.0D-8
NoCD
END OF INPUT

&SCF &END
TITLE
Test
CHARGE
0
END OF INPUT

>> FILE AVEORB
#INPORB 1.1
#INFO
*Average Orbitals
       0       1
      14
      14
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* ORBITAL    1   14
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#OCC
* OCCUPATION NUMBERS
0.199999999976E+010.199999935235E+010.199999487393E+010.199999487378E+01
0.199994542758E+010.552559537713E-040.396698828597E-050.396698754279E-05
0.124241329380E-050.439251453432E-060.241698684067E-060.241569375836E-06
0.115682693091E-060.204887962152E-08
#ONE
* ONE ELECTRON ENERGIES
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+00
>> EOF

>>COPY AVEORB INPORB
>>COPY AVEORB $Project.ScfOrb

&MOTRA &END
LUMORB
FROZEN
0
END OF INPUT

&MpProp &End
TITLE
FH  ground state
AllCenters
End of Input

>export Molcas_SolvDir=$WorkDir
>export Molcas_OldDir=$WorkDir


 &Qmstat &End
Title
Point calculation with isolated FH.
Simulation Parameters
Radie
80.0
Permitivity
0.0
Translation
0.00
Rotation
0.0
Cavity
0.00
Force
0.000
Temperature
0.1
Presure
0.0
Surface
0.0
Seed
88787
End Simulation Parameters
Print
10
Step
1 1
Run
QmEq
Configuration
Input
1
End Configuration
Solvent
 Coordinates
1
  70.0000  0.0000  4.882938
  70.0000 -1.4300 5.989938
 70.0000  1.4300 5.989938
End Solvent
QmSurrounding
ELECtrostatics
NOPEnetration
END Electrostatics
 DParameters
0.0 0.0
0.0 0.0
 XParameters
  S2
  0.0
  S6
  0.0
  Cutoff
  3.0 0.0
 End XCoefficients
End QmSurrounding
ScfSection
 Orbitals
 14 5
End of ScfSection
*-- THE END --*
End of Input


>>FILE checkfile
* This file is autogenerated:
* Molcas version 20.10-241-g70ed4f8b
* Linux otis 4.15.0-1073-oem #83-Ubuntu SMP Mon Feb 17 11:21:18 UTC 2020 x86_64 x86_64 x86_64 GNU/Linux
* Fri Nov 27 18:01:51 2020
*
#>>   1
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="15993.427500000014"/5
#> SEWARD_ATTRACT="-1319.317721300563"/5
#> 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="20282.284500000016"/5
#> SEWARD_ATTRACT="-1670.623177376700"/5
#> POTNUC="5.300546898650"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="37.254856094468"/5
#> SEWARD_ATTRACT="-78.260916718526"/5
#>>   3
#> SCF_ITER="9"/8
#> E_SCF="-100.037025984461"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.817795353443"/5
#> MLTPL__2[0]="-0.856283662606"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.856283662606"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="1.712567325212"/5
#>>   4
#>>   5
#>>   6
#> TOTAL_ENERGY="-100.037023991698"/6
#> INDUCTION_OF_SYSTEM="0.0"/6
#> REACT._FIELD_INT.="0.0"/6
#> SOLV-SOLU_DISP.="0.0"/6
#> QM-REGION_ENERGY="-100.037023991698"/6
#> QM-REGION_DIPOLE[0]="-0.000000000420"/5
#> QM-REGION_DIPOLE[1]="0.000000002643"/5
#> QM-REGION_DIPOLE[2]="-0.817847322837"/5
>>EOF