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|
>>> export MOLCAS_REDUCE_PRT=NO
>>>> DO WHILE <<<<<
&Seward &End
Title
Baker's test suite: allene
NoPack
Basis set
C.STO-3G....
C1 0.0000000000 0.0000000000 0.0000000000
C2 0.0000000000 2.4941929550 0.0000000000
C3 0.0000000000 -2.4941929550 0.0000000000
End of Basis
Basis set
H.STO-3G....
H1 1.7677201632 -3.5150316644 0.0000000000
H2 -1.7677201632 -3.5150316644 0.0000000000
H3 0.0000000000 3.5150316644 1.7677201632
H4 0.0000000000 3.5150316644 -1.7677201632
End of Basis
NoCD
End of Input
&SCF &End
End of Input
*&Alaska
&Slapaf &End
Iterations
10
End of Input
>>>>> ENDDO <<<<
>>FILE checkfile
* This file is autogenerated:
* Molcas version 21.02-1119-gde6a49c4e
* 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
* Thu May 13 20:23:52 2021
*
#>> 1
#> POTNUC="58.874176686504"/6
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="15.891121812396"/5
#> SEWARD_ATTRACT="-39.480564564309"/5
#>> 2
#> SCF_ITER="8"/8
#> E_SCF="-114.417851314666"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="-0.000000000000"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="-0.517344830052"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.034689660105"/5
#> MLTPL__2[4]="-0.000000000000"/5
#> MLTPL__2[5]="-0.517344830052"/5
#>> 3
#> GRAD[0]="0.0"/6
#> GRAD[1]="0.0"/6
#> GRAD[2]="0.0"/6
#> GRAD[3]="0.0"/6
#> GRAD[4]="0.060678978257"/6
#> GRAD[5]="0.0"/6
#> GRAD[6]="0.0"/6
#> GRAD[7]="-0.060678978257"/6
#> GRAD[8]="0.0"/6
#> GRAD[9]="0.001513991673"/6
#> GRAD[10]="0.005497728217"/6
#> GRAD[11]="0.0"/6
#> GRAD[12]="-0.001513991673"/6
#> GRAD[13]="0.005497728217"/6
#> GRAD[14]="0.0"/6
#> GRAD[15]="0.0"/6
#> GRAD[16]="-0.005497728217"/6
#> GRAD[17]="0.001513991673"/6
#> GRAD[18]="0.0"/6
#> GRAD[19]="-0.005497728217"/6
#> GRAD[20]="-0.001513991673"/6
#>> 4
#>> 5
#>> 7
#> POTNUC="59.760659926997"/6
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="15.891121812396"/5
#> SEWARD_ATTRACT="-39.595729308460"/5
#>> 8
#> SCF_ITER="8"/8
#> E_SCF="-114.421658489543"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="-0.000000000000"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="-0.597383592074"/5
#> MLTPL__2[1]="-0.000000000000"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.194767184149"/5
#> MLTPL__2[4]="0.000000000000"/5
#> MLTPL__2[5]="-0.597383592075"/5
#>> 9
#> GRAD[0]="0.0"/6
#> GRAD[1]="0.000000000000"/6
#> GRAD[2]="0.0"/6
#> GRAD[3]="0.0"/6
#> GRAD[4]="0.006266096273"/6
#> GRAD[5]="0.0"/6
#> GRAD[6]="0.0"/6
#> GRAD[7]="-0.006266096273"/6
#> GRAD[8]="0.0"/6
#> GRAD[9]="0.000546696015"/6
#> GRAD[10]="0.001370013803"/6
#> GRAD[11]="0.0"/6
#> GRAD[12]="-0.000546696015"/6
#> GRAD[13]="0.001370013803"/6
#> GRAD[14]="0.0"/6
#> GRAD[15]="0.0"/6
#> GRAD[16]="-0.001370013803"/6
#> GRAD[17]="0.000546696015"/6
#> GRAD[18]="0.0"/6
#> GRAD[19]="-0.001370013803"/6
#> GRAD[20]="-0.000546696015"/6
#>> 10
#>> 11
#>> 13
#> POTNUC="59.827922933200"/6
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="15.891121812396"/5
#> SEWARD_ATTRACT="-39.604591088822"/5
#>> 14
#> SCF_ITER="7"/8
#> E_SCF="-114.421717781933"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.000000000000"/5
#> MLTPL__1[1]="-0.000000000000"/5
#> MLTPL__1[2]="0.000000000000"/5
#> MLTPL__2[0]="-0.620961260484"/5
#> MLTPL__2[1]="-0.000000000000"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.241922520968"/5
#> MLTPL__2[4]="0.000000000000"/5
#> MLTPL__2[5]="-0.620961260484"/5
#>> 15
#> GRAD[0]="0.0"/6
#> GRAD[1]="0.0"/6
#> GRAD[2]="0.0"/6
#> GRAD[3]="0.0"/6
#> GRAD[4]="0.000224137445"/6
#> GRAD[5]="0.0"/6
#> GRAD[6]="0.0"/6
#> GRAD[7]="-0.000224137445"/6
#> GRAD[8]="0.0"/6
#> GRAD[9]="-0.000072105936"/6
#> GRAD[10]="0.000309211808"/6
#> GRAD[11]="0.0"/6
#> GRAD[12]="0.000072105936"/6
#> GRAD[13]="0.000309211808"/6
#> GRAD[14]="0.0"/6
#> GRAD[15]="0.0"/6
#> GRAD[16]="-0.000309211808"/6
#> GRAD[17]="-0.000072105936"/6
#> GRAD[18]="0.0"/6
#> GRAD[19]="-0.000309211808"/6
#> GRAD[20]="0.000072105936"/6
#>> 16
#>> 17
#>> 19
#> POTNUC="59.817828558440"/6
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="15.891121812396"/5
#> SEWARD_ATTRACT="-39.603647470955"/5
#>> 20
#> SCF_ITER="4"/8
#> E_SCF="-114.421719092326"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.000000000000"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="-0.625245421221"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.250490842441"/5
#> MLTPL__2[4]="0.000000000000"/5
#> MLTPL__2[5]="-0.625245421221"/5
#>> 21
#> GRAD[0]="0.0"/6
#> GRAD[1]="-0.000000000000"/6
#> GRAD[2]="0.0"/6
#> GRAD[3]="0.0"/6
#> GRAD[4]="0.000011221789"/6
#> GRAD[5]="0.0"/6
#> GRAD[6]="0.0"/6
#> GRAD[7]="-0.000011221789"/6
#> GRAD[8]="0.0"/6
#> GRAD[9]="-0.000039202506"/6
#> GRAD[10]="0.000036450018"/6
#> GRAD[11]="0.0"/6
#> GRAD[12]="0.000039202506"/6
#> GRAD[13]="0.000036450018"/6
#> GRAD[14]="0.0"/6
#> GRAD[15]="0.0"/6
#> GRAD[16]="-0.000036450018"/6
#> GRAD[17]="-0.000039202506"/6
#> GRAD[18]="0.0"/6
#> GRAD[19]="-0.000036450018"/6
#> GRAD[20]="0.000039202506"/6
#>> 22
#> GEO_ITER="4"/8
#> POTNUC="59.815841403798"/6
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="15.891121812396"/5
#> SEWARD_ATTRACT="-39.603482196055"/5
#> SCF_ITER="2"/8
#> E_SCF="-114.421719109653"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="-0.000000000000"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="-0.625515549964"/5
#> MLTPL__2[1]="0.000000000000"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.251031099928"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.625515549964"/5
#>> 23
#>> 24
>>EOF
|
