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|
*-------------------------------------------------------------------------------
* Molecule: Methyl Anion
* Basis: STO-3G
* Symmetry: No
* Features tested: SEWARD(ZMAT) , SCF, SLAPAF(Internal coordinates)
* Responsible person: Giovanni Ghigo (GG) - 12 Oct 2007
* Comments: Test for ZMAT with both dummy (X) and ghost (Z) atoms in SEWARD and
* SLAPAF with Internal coordinates and new Hessian.
*-------------------------------------------------------------------------------
>>> Do While <<<
&SEWARD &END
XBAS
H.sto-3g....
C.sto-3g....
End of basis
ZMAT
C1
X2 1 1.00
H3 1 1.09 2 95.
H4 1 1.09 2 95. 3 120.
H5 1 1.09 2 95. 3 -120.
NoCD
End of input
&SCF &END
Charge
-1
End of input
&ALASKA &END
End of input
&SLAPAF &END
Internal
CX2 = Bond C1 X2
CH3 = Bond C1 H3
CH4 = Bond C1 H4
CH5 = Bond C1 H5
XCH3 = Angle X2 C1 H3
XCH4 = Angle X2 C1 H4
XCH5 = Angle X2 C1 H5
DH4 = Dihedral H3 X2 C1 H4
DH5 = Dihedral H3 X2 C1 H5
Vary
rCH3 = 1.0 CH3
SumCH45 = 0.707106781186548 CH4 +0.707106781186548 CH5
aXCH3 = 1.0 XCH3
SumXCH45 = 0.707106781186548 XCH4 +0.707106781186548 XCH5
Fix
rCX2 = 1.0 CX2
DifCH45 = 0.707106781186548 CH4 -0.707106781186548 CH5
DifXCH45 = 0.707106781186548 XCH4 -0.707106781186548 XCH5
dDH4 = 1.0 DH4
dDH5 = 1.0 DH5
End of Internal
PRFC
Iterations
11
End of input
>>> EndDo <<<
>>FILE checkfile
* This file is autogenerated:
* Molcas version 24.10-547-gefc6f9219
* 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
* Thu Nov 7 14:18:36 2024
*
#>> 1
#> POTNUC="9.582800662086"/6
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="15.891121812396"/5
#> SEWARD_ATTRACT="-35.109192247843"/5
#>> 2
#> SCF_ITER="9"/8
#> E_SCF="-38.797726860052"/8
#> MLTPL__0="-1.000000000000"/5
#> MLTPL__1[0]="0.000000000062"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.123688266743"/5
#> MLTPL__2[0]="0.237790658428"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="-0.000000000014"/5
#> MLTPL__2[3]="0.237790658283"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.475581316710"/5
#>> 3
#> GRAD[0]="0.000000000052"/6
#> GRAD[1]="0.0"/6
#> GRAD[2]="-0.024593419585"/6
#> GRAD[3]="0.0"/6
#> GRAD[4]="0.0"/6
#> GRAD[5]="0.0"/6
#> GRAD[6]="0.019557537075"/6
#> GRAD[7]="0.0"/6
#> GRAD[8]="0.008197806532"/6
#> GRAD[9]="-0.009778768564"/6
#> GRAD[10]="-0.016937323982"/6
#> GRAD[11]="0.008197806526"/6
#> GRAD[12]="-0.009778768564"/6
#> GRAD[13]="0.016937323982"/6
#> GRAD[14]="0.008197806526"/6
#>> 4
#>> 6
#> POTNUC="9.777999798189"/6
#> SEWARD_MLTPL1X="-0.000000000023"/5
#> SEWARD_KINETIC="15.891121812396"/5
#> SEWARD_ATTRACT="-35.136881262571"/5
#>> 7
#> SCF_ITER="7"/8
#> E_SCF="-38.807744709519"/8
#> MLTPL__0="-1.000000000000"/5
#> MLTPL__1[0]="0.000000000042"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.365347220849"/5
#> MLTPL__2[0]="0.240412680151"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="-0.000000000013"/5
#> MLTPL__2[3]="0.240412680119"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.480825360271"/5
#>> 8
#> GRAD[0]="0.000000000012"/6
#> GRAD[1]="0.0"/6
#> GRAD[2]="-0.053258401243"/6
#> GRAD[3]="0.0"/6
#> GRAD[4]="0.0"/6
#> GRAD[5]="0.0"/6
#> GRAD[6]="-0.001374279858"/6
#> GRAD[7]="0.0"/6
#> GRAD[8]="0.017752800416"/6
#> GRAD[9]="0.000687139923"/6
#> GRAD[10]="0.001190161267"/6
#> GRAD[11]="0.017752800413"/6
#> GRAD[12]="0.000687139923"/6
#> GRAD[13]="-0.001190161267"/6
#> GRAD[14]="0.017752800413"/6
#>> 9
#>> 11
#> POTNUC="9.624952992468"/6
#> SEWARD_MLTPL1X="-0.000000001507"/5
#> SEWARD_KINETIC="15.891121812396"/5
#> SEWARD_ATTRACT="-35.107256157881"/5
#>> 12
#> SCF_ITER="7"/8
#> E_SCF="-38.827281555225"/8
#> MLTPL__0="-1.000000000000"/5
#> MLTPL__1[0]="-0.000000002181"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.613585977995"/5
#> MLTPL__2[0]="0.204000546435"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.000000002568"/5
#> MLTPL__2[3]="0.204000555109"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.408001101544"/5
#>> 13
#> GRAD[0]="-0.000000002937"/6
#> GRAD[1]="0.0"/6
#> GRAD[2]="-0.049936275665"/6
#> GRAD[3]="0.0"/6
#> GRAD[4]="0.0"/6
#> GRAD[5]="0.0"/6
#> GRAD[6]="0.000887114788"/6
#> GRAD[7]="0.0"/6
#> GRAD[8]="0.016645424436"/6
#> GRAD[9]="-0.000443555925"/6
#> GRAD[10]="-0.000768261227"/6
#> GRAD[11]="0.016645425614"/6
#> GRAD[12]="-0.000443555925"/6
#> GRAD[13]="0.000768261227"/6
#> GRAD[14]="0.016645425614"/6
#>> 14
#>> 16
#> POTNUC="9.549204687631"/6
#> SEWARD_MLTPL1X="0.000000000275"/5
#> SEWARD_KINETIC="15.891121812396"/5
#> SEWARD_ATTRACT="-35.087387826400"/5
#>> 17
#> SCF_ITER="6"/8
#> E_SCF="-38.834452334507"/8
#> MLTPL__0="-1.000000000000"/5
#> MLTPL__1[0]="0.000000000118"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.691621827452"/5
#> MLTPL__2[0]="0.186778697470"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="-0.000000000485"/5
#> MLTPL__2[3]="0.186778696138"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.373557393608"/5
#>> 18
#> GRAD[0]="0.000000000284"/6
#> GRAD[1]="0.0"/6
#> GRAD[2]="-0.004943110280"/6
#> GRAD[3]="0.0"/6
#> GRAD[4]="0.0"/6
#> GRAD[5]="0.0"/6
#> GRAD[6]="-0.008045160504"/6
#> GRAD[7]="0.0"/6
#> GRAD[8]="0.001647703529"/6
#> GRAD[9]="0.004022580110"/6
#> GRAD[10]="0.006967312942"/6
#> GRAD[11]="0.001647703376"/6
#> GRAD[12]="0.004022580110"/6
#> GRAD[13]="-0.006967312942"/6
#> GRAD[14]="0.001647703376"/6
#>> 19
#>> 21
#> POTNUC="9.481664518204"/6
#> SEWARD_MLTPL1X="-0.000000000249"/5
#> SEWARD_KINETIC="15.891121812396"/5
#> SEWARD_ATTRACT="-35.077784203480"/5
#>> 22
#> SCF_ITER="6"/8
#> E_SCF="-38.834718930660"/8
#> MLTPL__0="-1.000000000000"/5
#> MLTPL__1[0]="-0.000000000254"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.683814360992"/5
#> MLTPL__2[0]="0.182680209189"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.000000000613"/5
#> MLTPL__2[3]="0.182680210396"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.365360419585"/5
#>> 23
#> GRAD[0]="-0.000000000331"/6
#> GRAD[1]="0.0"/6
#> GRAD[2]="-0.001926325797"/6
#> GRAD[3]="0.0"/6
#> GRAD[4]="0.0"/6
#> GRAD[5]="0.0"/6
#> GRAD[6]="-0.001836521046"/6
#> GRAD[7]="0.0"/6
#> GRAD[8]="0.000642108482"/6
#> GRAD[9]="0.000918260689"/6
#> GRAD[10]="0.001590474188"/6
#> GRAD[11]="0.000642108658"/6
#> GRAD[12]="0.000918260689"/6
#> GRAD[13]="-0.001590474188"/6
#> GRAD[14]="0.000642108658"/6
#>> 24
#>> 26
#> POTNUC="9.456901236290"/6
#> SEWARD_MLTPL1X="-0.000000000112"/5
#> SEWARD_KINETIC="15.891121812396"/5
#> SEWARD_ATTRACT="-35.074051353015"/5
#>> 27
#> SCF_ITER="5"/8
#> E_SCF="-38.834734122024"/8
#> MLTPL__0="-1.000000000000"/5
#> MLTPL__1[0]="-0.000000000044"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.681978486211"/5
#> MLTPL__2[0]="0.180997718145"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.000000000265"/5
#> MLTPL__2[3]="0.180997718530"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.361995436674"/5
#>> 28
#> GRAD[0]="-0.000000000112"/6
#> GRAD[1]="0.0"/6
#> GRAD[2]="0.000278767123"/6
#> GRAD[3]="0.0"/6
#> GRAD[4]="0.0"/6
#> GRAD[5]="0.0"/6
#> GRAD[6]="0.000024414519"/6
#> GRAD[7]="0.0"/6
#> GRAD[8]="-0.000092922414"/6
#> GRAD[9]="-0.000012207203"/6
#> GRAD[10]="-0.000021143503"/6
#> GRAD[11]="-0.000092922354"/6
#> GRAD[12]="-0.000012207203"/6
#> GRAD[13]="0.000021143503"/6
#> GRAD[14]="-0.000092922354"/6
#>> 29
#> GEO_ITER="6"/8
#> POTNUC="9.458068249010"/6
#> SEWARD_MLTPL1X="-0.000000000061"/5
#> SEWARD_KINETIC="15.891121812396"/5
#> SEWARD_ATTRACT="-35.074265873087"/5
#> SCF_ITER="5"/8
#> E_SCF="-38.834734246283"/8
#> MLTPL__0="-1.000000000000"/5
#> MLTPL__1[0]="0.000000000066"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.681881866172"/5
#> MLTPL__2[0]="0.181091575180"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.000000000118"/5
#> MLTPL__2[3]="0.181091575219"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.362183150400"/5
#>> 30
>>EOF
|
