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|
*-------------------------------------------------------------------------------
* Molecule: N2
* Basis: ANO-RCC-MB
* Symmetry: C1
* Responsible person: B. Suo
* Features tested: SEWARD,MOTRA,GUGADRT,GUGACI
* Notes: No frozen, only one secondary
*-------------------------------------------------------------------------------
&GATEWAY
Coord = 2
N -0.55 0.00 0.00
N 0.55 0.00 0.00
Basis = ANO-RCC-MB
Group = NoSymm
&SEWARD
> COPY init.orb INPORB
&MOTRA
LumOrb
Frozen = 0
&GUGADRT
CIAll
Spin = 1
NActEl = 4
Inactive = 5
Active = 4
&GUGACI
NrRoot = 1
> FILE init.orb
#INPORB 2.2
#INFO
* RASSCF average (pseudo-natural) orbitals
0 1 0
10
10
*BC:HOST otis PID 1643746 DATE Wed May 15 15:36:05 2024
#EXTRAS
* ACTIVE TWO-EL ENERGY
2.956709659616E+00
#ORB
* ORBITAL 1 1
7.06698048114164E-01 -4.62424349592257E-03 2.39418342551721E-03 1.38705549648524E-16 0.00000000000000E+00
7.06698053052132E-01 -4.62424350034858E-03 -2.39418345085540E-03 -7.91482064417175E-17 0.00000000000000E+00
* ORBITAL 1 2
-7.07852975749534E-01 5.96060568871390E-04 -3.63740131452931E-03 8.97280794854017E-17 0.00000000000000E+00
7.07852970819610E-01 -5.96060536747493E-04 -3.63740129781862E-03 1.43650933864054E-16 0.00000000000000E+00
* ORBITAL 1 3
-5.05547956593186E-02 4.56352243642211E-01 2.67428842855251E-01 -5.80000849675495E-18 0.00000000000000E+00
-5.05547956592329E-02 4.56352243640796E-01 -2.67428842855442E-01 5.95871932487988E-17 0.00000000000000E+00
* ORBITAL 1 4
-1.89074619481909E-02 -7.09419587224463E-01 2.68384462747249E-01 2.66324947712957E-16 0.00000000000000E+00
1.89074619481556E-02 7.09419587223988E-01 2.68384462745019E-01 -3.14157904968413E-18 0.00000000000000E+00
* ORBITAL 1 5
4.08704840152567E-02 4.22891541913282E-01 -6.23537067811049E-01 -6.01995238386459E-17 0.00000000000000E+00
4.08704840153073E-02 4.22891541914927E-01 6.23537067812198E-01 5.13903777664121E-17 0.00000000000000E+00
* ORBITAL 1 6
9.52284275676696E-17 4.55000572561820E-16 3.74517522770284E-16 1.80484820823531E-01 5.86994484581343E-01
-1.13897175266848E-16 -4.64832783356740E-16 3.84098239592989E-16 1.80484820823518E-01 5.86994484581375E-01
* ORBITAL 1 7
3.09713368152071E-16 1.47980769438943E-15 1.21805102081236E-15 5.86994484581403E-01 -1.80484820823546E-01
-3.70430119197714E-16 -1.51178519522039E-15 1.24921058263924E-15 5.86994484581314E-01 -1.80484820823503E-01
* ORBITAL 1 8
2.94425650172261E-17 -6.79637649250737E-17 2.24766403443083E-18 -2.60451227378917E-01 -8.20828664157109E-01
2.41869461377412E-17 4.05566798615382E-17 -1.62311629158971E-17 2.60451227378902E-01 8.20828664157094E-01
* ORBITAL 1 9
9.27901225717685E-17 -2.14192142367357E-16 7.08365664257011E-18 -8.20828664157066E-01 2.60451227378907E-01
7.62267042780681E-17 1.27816964766775E-16 -5.11535457445026E-17 8.20828664157137E-01 -2.60451227378912E-01
* ORBITAL 1 10
1.84296743971371E-01 1.19877783297966E+00 1.14315722346514E+00 -7.72993249093736E-16 0.00000000000000E+00
-1.84296743971434E-01 -1.19877783297990E+00 1.14315722346499E+00 -6.74728011894928E-16 0.00000000000000E+00
#OCC
* OCCUPATION NUMBERS
2.00000000000000E+00 2.00000000000000E+00 2.00000000000000E+00 2.00000000000000E+00 2.00000000000000E+00
1.92762589156638E+00 1.92762589156639E+00 7.23741084336220E-02 7.23741084336145E-02 0.00000000000000E+00
#OCHR
* OCCUPATION NUMBERS (HUMAN-READABLE)
2.0000 2.0000 2.0000 2.0000 2.0000 1.9276 1.9276 0.0724 0.0724 0.0000
#ONE
* ONE ELECTRON ENERGIES
-1.5802E+01 -1.5799E+01 -1.5334E+00 -8.0179E-01 -6.3070E-01 -6.4963E-01 1.5860E-15 1.8790E-15 1.7899E-15 9.8461E-01
#INDEX
* 1234567890
0 iiiii2222s
> EOF
>>FILE checkfile
* This file is autogenerated:
* Molcas version 24.06-77-g7ee3604a8
* Linux otis 5.15.0-119-generic #129-Ubuntu SMP Fri Aug 2 19:25:20 UTC 2024 x86_64 x86_64 x86_64 GNU/Linux
* Wed Aug 21 13:39:50 2024
*
#>> 1
#> POTNUC="23.572439378778"/12
#>> 2
#> SEWARD_MLTPL1X="-1.039349369249"/5
#> SEWARD_KINETIC="112142.572500000024"/5
#> SEWARD_ATTRACT="-3057.639590069989"/5
#> POTNUC="23.572439378778"/12
#> SEWARD_MLTPL1X="-1.039349369249"/5
#> SEWARD_KINETIC="22.195215772785"/5
#> SEWARD_ATTRACT="-49.988155989738"/5
#>> 3
#>> 4
#> CI_DIM="1625"/1
#>> 5
#> ECI="-108.989391096536"/8
#> ECI_DAV="-108.990690991506"/8
>>EOF
|
