File: 363.input

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openmolcas 25.02-2
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file content (2059 lines) | stat: -rw-r--r-- 99,449 bytes
>>EXPORT  MOLCAS_NOCHECK=MLTPL,RASSCF_ITER,E_RASSCF,E_RASSI,ESO_LOW
&SEWARD &END
AMFI
DOUG

Basis Set
Fe.ANO-RCC...6s5p3d2f1g.
 Fe                 0.0    0.0   0.0  Angstrom
End of Basis Set
XFIELD
2 Angstrom
             3.0    0.0   0.0   -1.00000 .0 .0 .0  Angstrom
            -3.0    0.0   0.0   -1.00000 .0 .0 .0  Angstrom
NoCD
End of Input

>> COPY StartOrb INPORB

&RASSCF
LUMORB
Symmetry
1
Spin
5
nActEl
6 0 0
Inactive
9
Ras2
5
CIROOT
5 5 1
Levshft
1.00
ORBL
ALL
ORBA
FULL
End of Input

>>COPY $Project.JobIph JOB001
>>COPY $Project.RasOrb INPORB
>>RM $Project.JobIph
>>RM $Project.RasOrb

&RASSCF
LUMORB
Symmetry
1
Spin
3
nActEl
6 0 0
Inactive
9
Ras2
5
CIROOT
45 45 1
Levshft
1.00
ORBL
ALL
ORBA
FULL
End of Input

>>COPY  $Project.JobIph JOB002

&RASSI  &END
MEES
PROP
3
'ANGMOM' 1
'ANGMOM' 2
'ANGMOM' 3
NR  OF  JOBIPHS
2 5 11
1 2 3 4 5
1 2 3 4 5 6 7 8 9 10 11
SpinOrbit
ejob
End Of Input

&SINGLE_ANISO
MLTP
3
2 2 2
MVEC
1
1.0 0.0 0.0
End of Input

****

>> FILE StartOrb
#INPORB 1.1
#INFO
* RASSCF average (pseudo-natural) orbitals
       0       1       0
      59
      59
*BC:HOST testpc PID 7103 DATE Fri Nov  8 11:10:26 2013
#EXTRAS
* ACTIVE TWO-EL ENERGY
0.941869166028E+01
#ORB
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#OCC
* OCCUPATION NUMBERS
0.200000000000E+010.200000000000E+010.200000000000E+010.200000000000E+01
0.200000000000E+010.200000000000E+010.200000000000E+010.200000000000E+01
0.200000000000E+010.100000000000E+010.100000000000E+010.100000000000E+01
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0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+00
#ONE
* ONE ELECTRON ENERGIES
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0.701264779230E+010.701264779238E+010.701354214948E+01
#INDEX
* 1234567890
0 iiiiiiiii2
1 2222ssssss
2 ssssssssss
3 ssssssssss
4 ssssssssss
5 sssssssss
>> EOF

>>FILE checkfile
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* Wed Aug 21 13:39:50 2024
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#> MAGN_AVERAGED[0]="0.000405220606"/5
#> MAGN_AVERAGED[1]="1.706299090852"/5
#> MAGN_AVERAGED[2]="2.476134606090"/5
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#> MAGN_AVERAGED[19]="3.134956530622"/5
#> MAGN_AVERAGED[20]="3.142716095093"/5
#> MAGN_VECT_X(2)_____="4.594007016437"/4
#> MAGN_VECT_X(NH/2)__="6.004627223222"/4
#> MAGN_VECT_X(NH)____="6.004627383080"/4
#> MAGN_VECT_Y(2)_____="0.000000000076"/4
#> MAGN_VECT_Y(NH/2)__="0.000000000036"/4
#> MAGN_VECT_Y(NH)____="0.000000000035"/4
#> MAGN_VECT_Z(2)_____="-0.000000001120"/4
#> MAGN_VECT_Z(NH/2)__="-0.000000001382"/4
#> MAGN_VECT_Z(NH)____="-0.000000001353"/4
>>EOF