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|
>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<<
&SEWARD &END
Title
NH3, pyramidal
Symmetry
Y
PkThrs
1.0E-10
SDipole
Basis Set
N.ANO-L...2s1p.
N -.0182465710 .0000000000 .1530787903
End of Basis
Basis set
H.ANO-S...1s.
H1 2.0029049346 .0000000000 -.7247443064
H2 -.9431621088 1.6403731641 -.7010927419
End of Basis
NoCD
End of Input
>>>>>>>>>>> if ( iter = 1 ) <<<<<<<<<<<<<<
&SCF &END
Title
NH3, pyramidal
Occupied
4 1
Iterations
40
End of Input
>>>>>>>>> endif <<<<<<<<<<<<<<<<<<<<<<<<
&RASSCF &END
Title
NH3, pyramidal
Symmetry
1
Spin
1
Nactel
8 0 0
CIROOT
1 1
1
INACTIVE ORBITALS
1 0
RAS2 ORBITALS
5 2
*LUMORB
ITER
40,20
CIMX
20
*print
*6 1 1 5 5 5 1 1 1 1
END OF INPUT
&ALASKA &END
End of input
&SLAPAF &END
Internal coordinates
r1 = Bond N H1
r2 = Bond N H2
t1 = Angle H1 N H2
t2 = Angle H2 N H2(Y)
Vary
b = 1.0 r1 + 1.0 r2
a = 1.0 t1 + 1.0 t2
Fixed
b = 1.0 r1 - 1.0 r2
a = 1.0 t1 - 1.0 t2
End of internal
Iterations
20
End of input
*&Last_Energy
>>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<<
>>RM $Project.RasOrb
>>RM $Project.RunFile
&SEWARD &END
Title
NH3, pyramidal
Symmetry
Y
PkThrs
1.0E-10
SDipole
Basis Set
N.ANO-L...3s2p.
N .0000000000 .0000000000 .2421147853
End of Basis
Basis set
H.ANO-S...2s.
H1 1.7774473205 .0000000000 -.5649344992
H2 -.8887236786 1.5393145229 -.5649344990
End of Basis
NoCD
End of Input
&SCF &END
Title
NH3, pyramidal
Occupied
4 1
Iterations
40
End of Input
&RASSCF &END
Title
NH3, pyramidal
Symmetry
1
Spin
1
Nactel
8 0 0
CIROOT
1 1
1
INACTIVE ORBITALS
1 0
RAS2 ORBITALS
5 2
LumOrb
ITER
40,20
CIMX
20
END OF INPUT
&CASPT2 &END
Title
NH3
MaxIterations
20
Frozen
1 0
IPEA
0.0
PROPerties
End of input
&MOTRA &END
Title
NH3
JobIph
Frozen
1 0
End of input
&GUGA &END
Title
NH3
Electrons
8
Spin
1
Inactive
1 0
Active
3 1
CiAll
1
End of Input
&MRCI &END
Title
NH3
SDCI
End of input
&MRCI &END
Title
NH3
ACPF
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
#> POTNUC="10.845012004957"/6
#> SEWARD_MLTPL1X="-0.018246571000"/5
#> SEWARD_KINETIC="22.155301352147"/5
#> SEWARD_ATTRACT="-48.006725143322"/5
#>> 2
#> SCF_ITER="8"/8
#> E_SCF="-56.093015774079"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.016013658594"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.818081658550"/5
#> MLTPL__2[0]="0.816274663657"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="-0.052794925095"/5
#> MLTPL__2[3]="0.676496102082"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-1.492770765739"/5
#>> 3
#> RASSCF_ITER="6"/8
#> E_RASSCF="-56.168847932854"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.005861964150"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.786683887061"/5
#> MLTPL__2[0]="0.763968258131"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="-0.041188087055"/5
#> MLTPL__2[3]="0.658605766846"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-1.422574024977"/5
#>> 4
#> GRAD[0]="-0.042425444566"/6
#> GRAD[1]="-0.009753883790"/6
#> GRAD[2]="0.022197766214"/6
#> GRAD[3]="-0.009416712858"/6
#> GRAD[4]="0.010113839176"/6
#> GRAD[5]="-0.018265165218"/6
#> GRAD[6]="0.009585298324"/6
#>> 5
#>> 7
#> POTNUC="10.852220735021"/6
#> SEWARD_MLTPL1X="-0.017413411659"/5
#> SEWARD_KINETIC="22.155301352147"/5
#> SEWARD_ATTRACT="-48.007584350679"/5
#>> 8
#> RASSCF_ITER="5"/8
#> E_RASSCF="-56.168849071372"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.005870592722"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.788670496660"/5
#> MLTPL__2[0]="0.761415445575"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="-0.039890602826"/5
#> MLTPL__2[3]="0.652746640714"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-1.414162086288"/5
#>> 9
#> GRAD[0]="-0.042181903837"/6
#> GRAD[1]="-0.009946458184"/6
#> GRAD[2]="0.021563954254"/6
#> GRAD[3]="-0.009325152223"/6
#> GRAD[4]="0.010308974792"/6
#> GRAD[5]="-0.018769043445"/6
#> GRAD[6]="0.009635805203"/6
#>> 10
#> GEO_ITER="2"/8
#> POTNUC="10.852724016929"/6
#> SEWARD_MLTPL1X="-0.017559085219"/5
#> SEWARD_KINETIC="22.155301352147"/5
#> SEWARD_ATTRACT="-48.007702546672"/5
#> RASSCF_ITER="5"/8
#> E_RASSCF="-56.168849443240"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.005901174838"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.787623175234"/5
#> MLTPL__2[0]="0.762400337522"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="-0.040520403344"/5
#> MLTPL__2[3]="0.656491344102"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-1.418891681624"/5
#>> 11
#>> 13
#> POTNUC="11.732171506003"/6
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="22.155301352147"/5
#> SEWARD_ATTRACT="-48.122528023065"/5
#>> 14
#> SCF_ITER="10"/8
#> E_SCF="-56.166040107091"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="-0.000000007047"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-1.012092216031"/5
#> MLTPL__2[0]="1.153510292171"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.000000008105"/5
#> MLTPL__2[3]="1.153510196947"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-2.307020489118"/5
#>> 15
#> RASSCF_ITER="12"/8
#> E_RASSCF="-56.242389837801"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.000000000106"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.954353304642"/5
#> MLTPL__2[0]="1.117528734525"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.000000006819"/5
#> MLTPL__2[3]="1.117528646308"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-2.235057380833"/5
#>> 16
#> E_CASPT2="-56.281027172734"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.000000000199"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.965759252562"/5
#> MLTPL__2[0]="1.148389732576"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.000000008625"/5
#> MLTPL__2[3]="1.148389643433"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-2.296779376010"/5
#>> 17
#>> 18
#> GUGA_CHKSUM="252.438752004169"/8
#> GUGA_CHKSUM="98.043015961820"/8
#>> 19
#> CI_DIAG2="1.864461505752"/8
#> E_MRSDCI="-56.282350200009"/8
#> CI_DENS1="1.976002472256"/5
#>> 20
#> CI_DIAG2="1.864461505752"/8
#> E_MRACPF="-56.287031042076"/8
#> CI_DENS1="1.993150571879"/5
>>EOF
|
