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|
> export MOLCAS_MEM=64
&SEWARD &END
Title
CHCC/CHT3 Methylamine dimer test
Cholesky
ThrCholesky
1.0d-8
Verbose
NOGUessorb
Basis set
C.aug-cc-pVDZ........
C1 0.337280 0.141260 -2.424100 Angstrom
End of Basis
Basis set
N.aug-cc-pVDZ........
N1 -0.586450 -0.123360 -1.320230 Angstrom
End of Basis
Basis set
H.aug-cc-pVDZ........
H1 1.006520 0.954050 -2.140180 Angstrom
H2 0.954620 -0.714030 -2.722130 Angstrom
H3 -0.224090 0.473940 -3.297760 Angstrom
H4 -1.206110 -0.884470 -1.568880 Angstrom
H5 -0.065320 -0.425530 -0.501800 Angstrom
End of Basis
End of input
&GUESSORB &END
STHR
1.0d-13
End of Input
&SCF &END
Title
CHCC/CHT3 Methylamine dimer test
End of input
&CHCC &END
Title
CHCC/CHT3 Methylamine dimer test
Frozen
2
*Deleted
*0
Large
4
Small
2
CHSEgment
100
Precalculate
*ONTHefly
*Join
*2
Maxiter
50
Threshold
1.0d-6
Print
1
End of Input
&CHT3 &END
Title
CHCC/CHT3 Methylamine dimer test
Frozen
2
*Deleted
*0
Large
4
*ALoop
*3,4
*BLoop
*5,6
*NOTRiples
Print
2
End of input
>>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="42.024172170405"/12
#> SEWARD_MLTPL1X="0.637366827746"/5
#> SEWARD_KINETIC="16.052757759106"/5
#> SEWARD_ATTRACT="-38.489616395342"/5
#>> 2
#>> 3
#> SCF_ITER="16"/8
#> E_SCF="-95.230650254953"/8
#> MLTPL__0="-0.000000000003"/5
#> MLTPL__1[0]="0.286321252068"/5
#> MLTPL__1[1]="-0.470084415163"/5
#> MLTPL__1[2]="-0.102152573274"/5
#> MLTPL__2[0]="-0.545408183961"/5
#> MLTPL__2[1]="1.857741619010"/5
#> MLTPL__2[2]="1.472558337698"/5
#> MLTPL__2[3]="-0.037476532639"/5
#> MLTPL__2[4]="-1.302019335709"/5
#> MLTPL__2[5]="0.582884716600"/5
#>> 4
#> CHCCENE="-0.372063731534"/6
#> E_CHCC="-0.372063731534"/6
#> E_HYPE="-95.602713986487"/6
#>> 5
#> CHT3ENE="-0.010673806774"/6
#> E_CHT3="-0.010673806774"/6
#> E_HYPE="-95.613387793261"/6
>>EOF
|
