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*-------------------------------------------------------------------------------
* Molecule: C2H4O (acetaldehyde)
* Basis: cc-pvtz
* Symmetry: Cs
* Features tested: SEW(PCM),SCF
* Responsible person: P.-O. Widmark 041227
* Comments: Test of the PCM model
*-------------------------------------------------------------------------------
&SEWARD &END
Title
acetaldehyde
Basis set
H.ANO-S...2s.
H1 0.0151760290 0.0000088544 -2.9110013387
H2 -2.0873396672 0.0000037621 2.5902220967
H3 -3.4601725077 -1.6628370597 0.0320271859
H4 -3.4601679801 1.6628382651 0.0320205364
End of basis
Basis set
C.ANO-S...3s2p.
C5 0.1727682300 -0.0000045651 -0.8301598059
C6 -2.3763311896 0.0000001634 0.5600567139
End of basis
Basis set
O.ANO-S...3s2p.
O 2.2198078005 0.0000024315 0.2188182082
End of basis
RF-Input
PCM-model
End of RF-Input
NoCD
END OF INPUT
*-------------------------------------------------------------------------------
&SCF &END
Title
aceton
ITERATIONS
50
Occupied
12
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 18:32:27 2020
*
#>> 1
#> POTNUC="69.047763808628"/12
#> SEWARD_MLTPL1X="0.015176029000"/5
#> SEWARD_KINETIC="0.588103730668"/5
#> SEWARD_ATTRACT="-7.937353705890"/5
#>> 2
#> SCF_ITER="12"/8
#> E_SCF="-152.867714550987"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="-1.690410755004"/5
#> MLTPL__1[1]="0.000026552077"/5
#> MLTPL__1[2]="-0.671627688065"/5
#> MLTPL__2[0]="-3.652481844683"/5
#> MLTPL__2[1]="0.000097672294"/5
#> MLTPL__2[2]="-1.010754385964"/5
#> MLTPL__2[3]="1.509938846005"/5
#> MLTPL__2[4]="-0.000130750252"/5
#> MLTPL__2[5]="2.142542998678"/5
>>EOF
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