***** JڏԂIRC vZ̗ *****

G^q̃`̉]ɂJڏԂ߁A
IRCvZsĂ݂B

---------------------- Ăt@C̐ -------------------------

Et1.pdb@JڏԂ߂邽߂́A\
Et1.inp@JڏԂ߂vZ̓̓t@C
Et1.out  ̏o̓t@C
Et1.pun@Puncht@C

Et2.pdb@JڏԂ̍\
Et2.inp@JڏԂo_ƂIRCvZsƂ̓̓t@C
Et2.out@̏o̓t@C
Et2.pun@Puncht@C
Et2.irc@IRCt@CBIRCvZŝŁAIRCf[^ĂB

---------------------------------------------------------------------------

========================y@JڏԂ߂@z===========================

iPj\𐄒肷B

̗̏ꍇAJڏԂ𐄒肷邱Ƃ͔rIeՂŁA
̃`݂ɏdȂ\JڏԂɋ߂̂ƍl܂B
Et1.pdb ̃f́Â悤ȍ\ɂȂĂ܂B
iAʓIɂ́AJڏԂ͓̐As낪KvłBj

iQj\Hessian Matrix߂

̍Ƃ́AΕKvƌł͂Ȃ
JڏԂœKہAHessian Matrix̓t@CɓĂق
vZ܂ƂBɑJڏԕt߂ɕGȃ|eVȖʂ
ꍇB

vZs߂ɂ́AGAMESS̓̓IvV

    RUNTYP=HESSIAN IAvZsB

vZIƁAȉ̂悤ȃbZ[WłB

  This is NOT a stationary point of the molecular PES

\́AJڏԂł͂Ȃ̂ŁÃbZ[W͓RB
́AHessian Matrix ߂Ă邾Ȃ̂ŁACɂȂĂ悢B
݂ɁAPES  Potential Energy Surface ̗B

vZHessian Matrix ǂݍނɂ́A
Filej[ Get $HESS group from GAMESS Punch IA
GAMESS̎st@ĈtH_ɂPDBƂtH_
Et1.pun ǂݍށBǂݍ݂܂ƁAȉ̃bZ[WłB

  $HESS group was successfully retrieved.

iRjJڏԂ̍œK

vZs߂ɂ́AGAMESS̓̓IvV

    RUNTYP=SADPOIN IAvZsB

SADPOINTIƁASTATPTHESSIREADɂȂB
́AقǁiQjœǂݍHessian Matrix̓t@C
t邱ƂӖĂBHessian Matrix̓ǂݍ݂܂
Ȃ΁A̎|̌xoĂB

̌vZ̏IAEt1.inp, Et1.out, Et1.pun B

vZ܂sƁÂ悤ȃbZ[W\
`݂ɏdȂ\\͂łB

   *** Saddle Point Located ***

̍\AFilej[Save As (HETATM/CONECT) format PDB file 
ۑB@ꂪAEt2.pdb łB

iSjU͂sJڏԂmF

vZs߂ɂ́AGAMESS̓̓IvV

    RUNTYP=HESSIAN IAvZsB

vZIÃbZ[WoΑJڏԂłB

  Number of Imaginary Frequency : 1
  There is Only ONE Imaginary Frequency at Normal Mode #1



============================y@IRC vZ@z===============================

܂ł̌vZőJڏԂ܂ȂJڏԂ
炪lĂ锽ȉꍇA`̉]j̑JڏԂ
ȂĂ邩m߂邽߁AJڏԂo_ƂIRCHĂ݂
\ǂ̂悤ɕω邩ȉꍇA`]΂悢j
m߂KvB
Ȃ̗lȌvZsƂƁA߂JڏԂA
ʂ̔i\ωj̑JڏԂł\邩łB

iPjJڏԂHessian Matrix ǂݍ

Filej[ Get $HESS group from GAMESS Punch IA
GAMESS̎st@ĈtH_ɂPDBƂtH_
Et2.pun ǂݍށB Et1.pun ł͂ȂEt2.punł邱ƂɒӁB
iEt1.pun ɂ́AJڏԂHessian Matrix ͓ĂȂBj

iQjIRCvZs

vZs߂ɂ́AGAMESS̓̓IvV

    RUNTYP=IRC IAvZsB

IRCIƁÂ悤ȃbZ[Wł邪A
JڏԂHessian Matrixǂݍނ悤ɒӂ𑣂Ă邾łB

  Be sure to get the latest ...

IRCvZ̃IvVIł悤ɂȂ邪A
Ƃ肠AftHĝ܂܂ł悢B

vZ܂ƁAEt2.irc B

iRjIRCf[^

Filej[ Load New GAMESS IRC Data IA
GAMESS̎st@ĈtH_ɂPDBƂtH_
Et2.irc ǂݍށBǂݍ݂܂Toolsj[
IRC Data enabled ɂȂB

Toolsj[IRC Data IƁAplVɌB
pl IRC Point # ̃XCh𓮂ƁAɉ
\ωB̗̏ꍇA`]悤ȕω
ΗǂB#1 ́AJڏԂo_ƂƂIRC
ŏ̓_łB

iӁj
ȏ̂悤ɂċ߂IRĆA܂܂ĂȂB
c̔߂邽߂ɂ́AGAMESS̓̓IvV

    RUNTYP=IRC  FORWRD=.TRUE. IAvZsB

FORWRD=.TRUE.Ƃ邱ƂɂAJڏԂo
قǂƂ́A΂̕IRCHĂB
iŏIRCvŹAFORWRD=.FALSE. ōsĂBj



ȏオAJڏԂIRCvZ̊ȒPȐłB
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