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|
*-------------------------------------------------------------------------------
* Molecule: NH3
* Basis: STO-3G
* Symmetry: C1
* Features tested: Linearly dependent constraints
* Responsible person: I. Fdez. Galván
* Comments: Constraints and NG exclusions are linearly dependent, this should
* not be a problem
*-------------------------------------------------------------------------------
&GATEWAY
Coord = 4
Angstrom
N 0.00004000 -0.00012000 -0.00000000
H 0.35354000 -1.00082000 0.00010000
H 0.35424000 0.50058000 0.86790000
H 0.35434000 0.50078000 -0.86810000
Basis = STO-3G
Group = NoSymm
Constraints
d1 = bond H3 H4
Values
d1 = Fix
End of Constraints
NGExclude
f1 = Fragment N1 H3 H4
Values
End of NGExclude
NoCD
>>> Do While
&SEWARD
&SCF
&ALASKA
&MBPT2
NoGrdt
&ALASKA
Numerical
KeepOld
&SLAPAF
>>> EndDo
>>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="11.375522687999"/12
#>> 2
#> POTNUC="11.375522687999"/6
#> SEWARD_MLTPL1X="0.000075589045"/5
#> SEWARD_KINETIC="21.990753316657"/5
#> SEWARD_ATTRACT="-47.680315414450"/5
#>> 3
#> SCF_ITER="9"/8
#> E_SCF="-55.449148549893"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.643236527677"/5
#> MLTPL__1[1]="-0.000326127959"/5
#> MLTPL__1[2]="0.000048093131"/5
#> MLTPL__2[0]="-1.391277193402"/5
#> MLTPL__2[1]="0.001069345870"/5
#> MLTPL__2[2]="-0.000112165912"/5
#> MLTPL__2[3]="0.693543041289"/5
#> MLTPL__2[4]="-0.000456329791"/5
#> MLTPL__2[5]="0.697734152114"/5
#>> 4
#> GRAD[0]="-0.004365812389"/6
#> GRAD[1]="-0.001291730404"/6
#> GRAD[2]="0.000191380757"/6
#> GRAD[3]="0.001132961550"/6
#> GRAD[4]="-0.036910804791"/6
#> GRAD[5]="0.000027048629"/6
#> GRAD[6]="0.001575568041"/6
#> GRAD[7]="0.019023159339"/6
#> GRAD[8]="0.033142143826"/6
#> GRAD[9]="0.001657282798"/6
#> GRAD[10]="0.019179375856"/6
#> GRAD[11]="-0.033360573212"/6
#>> 5
#> E_MP2="-55.500223403343"/8
#> HF_REF_WEIGHT="0.980424358987"/8
#>> 6
#> GRAD[0]="0.012426240325"/6
#> GRAD[1]="-0.016387162101"/6
#> GRAD[2]="0.000192653911"/6
#> GRAD[3]="-0.008021179173"/6
#> GRAD[4]="-0.020783654299"/6
#> GRAD[5]="0.000023790459"/6
#> GRAD[6]="-0.002243561115"/6
#> GRAD[7]="0.018508762303"/6
#> GRAD[8]="0.033143136492"/6
#> GRAD[9]="-0.002161500037"/6
#> GRAD[10]="0.018662054098"/6
#> GRAD[11]="-0.033359580863"/6
#>> 7
#>> 8
#>> 10
#> POTNUC="11.556843409228"/6
#> SEWARD_MLTPL1X="-0.132669175176"/5
#> SEWARD_KINETIC="21.990753316657"/5
#> SEWARD_ATTRACT="-47.698495812565"/5
#>> 11
#> SCF_ITER="7"/8
#> E_SCF="-55.450608044191"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.748890593370"/5
#> MLTPL__1[1]="-0.026326200432"/5
#> MLTPL__1[2]="0.000008551783"/5
#> MLTPL__2[0]="-1.040535809041"/5
#> MLTPL__2[1]="-0.062859127657"/5
#> MLTPL__2[2]="-0.000158902439"/5
#> MLTPL__2[3]="0.253994019727"/5
#> MLTPL__2[4]="0.000301136991"/5
#> MLTPL__2[5]="0.786541789314"/5
#>> 12
#> GRAD[0]="-0.020179771566"/6
#> GRAD[1]="0.024292594459"/6
#> GRAD[2]="0.000036555838"/6
#> GRAD[3]="0.014054893920"/6
#> GRAD[4]="-0.000638093604"/6
#> GRAD[5]="-0.000031701273"/6
#> GRAD[6]="0.003052129523"/6
#> GRAD[7]="-0.011809670106"/6
#> GRAD[8]="0.026353914577"/6
#> GRAD[9]="0.003072748123"/6
#> GRAD[10]="-0.011844830749"/6
#> GRAD[11]="-0.026358769141"/6
#>> 13
#> E_MP2="-55.502868652127"/8
#> HF_REF_WEIGHT="0.979981707457"/8
#>> 14
#> GRAD[0]="-0.001879265552"/6
#> GRAD[1]="0.003444929494"/6
#> GRAD[2]="0.000036385660"/6
#> GRAD[3]="0.001555418213"/6
#> GRAD[4]="0.014525577368"/6
#> GRAD[5]="-0.000028203381"/6
#> GRAD[6]="0.000151014099"/6
#> GRAD[7]="-0.008969516519"/6
#> GRAD[8]="0.026352250798"/6
#> GRAD[9]="0.000172833240"/6
#> GRAD[10]="-0.009000990344"/6
#> GRAD[11]="-0.026360433077"/6
#>> 15
#>> 16
#>> 18
#> POTNUC="11.480850766742"/6
#> SEWARD_MLTPL1X="-0.096830627003"/5
#> SEWARD_KINETIC="21.990753316657"/5
#> SEWARD_ATTRACT="-47.690458946341"/5
#>> 19
#> SCF_ITER="7"/8
#> E_SCF="-55.452056728821"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.720639701307"/5
#> MLTPL__1[1]="-0.015757821917"/5
#> MLTPL__1[2]="0.000039572245"/5
#> MLTPL__2[0]="-1.145753264424"/5
#> MLTPL__2[1]="-0.038476313673"/5
#> MLTPL__2[2]="-0.000063663129"/5
#> MLTPL__2[3]="0.391110394534"/5
#> MLTPL__2[4]="-0.000106503601"/5
#> MLTPL__2[5]="0.754642869891"/5
#>> 20
#> GRAD[0]="-0.017109007613"/6
#> GRAD[1]="0.017758454249"/6
#> GRAD[2]="-0.000005179976"/6
#> GRAD[3]="0.010747536411"/6
#> GRAD[4]="-0.015698992844"/6
#> GRAD[5]="0.000010989262"/6
#> GRAD[6]="0.003180385768"/6
#> GRAD[7]="-0.001037220271"/6
#> GRAD[8]="0.029377855792"/6
#> GRAD[9]="0.003181085433"/6
#> GRAD[10]="-0.001022241134"/6
#> GRAD[11]="-0.029383665078"/6
#>> 21
#> E_MP2="-55.504052285572"/8
#> HF_REF_WEIGHT="0.980058624359"/8
#>> 22
#> GRAD[0]="0.001102784411"/6
#> GRAD[1]="-0.001392413240"/6
#> GRAD[2]="-0.000003962177"/6
#> GRAD[3]="-0.000760266608"/6
#> GRAD[4]="-0.000106203950"/6
#> GRAD[5]="0.000009148166"/6
#> GRAD[6]="-0.000171442612"/6
#> GRAD[7]="0.000742420791"/6
#> GRAD[8]="0.029378167458"/6
#> GRAD[9]="-0.000171075190"/6
#> GRAD[10]="0.000756196400"/6
#> GRAD[11]="-0.029383353447"/6
#>> 23
#>> 24
#>> 26
#> POTNUC="11.481505712921"/6
#> SEWARD_MLTPL1X="-0.100933528433"/5
#> SEWARD_KINETIC="21.990753316657"/5
#> SEWARD_ATTRACT="-47.690364347366"/5
#>> 27
#> SCF_ITER="5"/8
#> E_SCF="-55.451960252414"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.723421492107"/5
#> MLTPL__1[1]="-0.016554197214"/5
#> MLTPL__1[2]="0.000028898046"/5
#> MLTPL__2[0]="-1.135474283823"/5
#> MLTPL__2[1]="-0.040675917094"/5
#> MLTPL__2[2]="-0.000094339078"/5
#> MLTPL__2[3]="0.379141109218"/5
#> MLTPL__2[4]="0.000045244820"/5
#> MLTPL__2[5]="0.756333174605"/5
#>> 28
#> GRAD[0]="-0.018003693134"/6
#> GRAD[1]="0.019290720859"/6
#> GRAD[2]="0.000003621159"/6
#> GRAD[3]="0.011520470386"/6
#> GRAD[4]="-0.015505568450"/6
#> GRAD[5]="-0.000004115376"/6
#> GRAD[6]="0.003239268759"/6
#> GRAD[7]="-0.001889730940"/6
#> GRAD[8]="0.029228939506"/6
#> GRAD[9]="0.003243953989"/6
#> GRAD[10]="-0.001895421470"/6
#> GRAD[11]="-0.029228445289"/6
#>> 29
#> E_MP2="-55.504044602110"/8
#> HF_REF_WEIGHT="0.980013299120"/8
#>> 30
#> GRAD[0]="0.000256562137"/6
#> GRAD[1]="-0.000063433911"/6
#> GRAD[2]="0.000004338516"/6
#> GRAD[3]="-0.000099022492"/6
#> GRAD[4]="0.000083577151"/6
#> GRAD[5]="-0.000004099820"/6
#> GRAD[6]="-0.000081194673"/6
#> GRAD[7]="-0.000007500038"/6
#> GRAD[8]="0.029228573049"/6
#> GRAD[9]="-0.000076344972"/6
#> GRAD[10]="-0.000012643202"/6
#> GRAD[11]="-0.029228811745"/6
#>> 31
#>> 32
#> GEO_ITER="4"/8
#> POTNUC="11.480276402094"/6
#> SEWARD_MLTPL1X="-0.101558699048"/5
#> SEWARD_KINETIC="21.990753316657"/5
#> SEWARD_ATTRACT="-47.690180284258"/5
#> SCF_ITER="5"/8
#> E_SCF="-55.451944691932"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.723760490493"/5
#> MLTPL__1[1]="-0.016594248335"/5
#> MLTPL__1[2]="0.000035001883"/5
#> MLTPL__2[0]="-1.134165572683"/5
#> MLTPL__2[1]="-0.040788887205"/5
#> MLTPL__2[2]="-0.000075792683"/5
#> MLTPL__2[3]="0.378233283534"/5
#> MLTPL__2[4]="-0.000036790690"/5
#> MLTPL__2[5]="0.755932289149"/5
#> E_MP2="-55.504053010041"/8
#> HF_REF_WEIGHT="0.979999922301"/8
#>> 33
>>EOF
|
