HCO+→COH+の遷移状態を求める。
まず、HCO+とCOH+の最適化を行う。これは反応系と生成系を求めることが目的。
$CONTRL ICHARG=1 MULT=1 SCFTYP=RHF RUNTYP=OPTIMIZE
COORD=ZMTMPC MAXIT=200 NZVAR=5000 MPLEVL=2 $END
$SYSTEM TIMLIM=600000 MWORDS=10 $END
$STATPT NSTEP=100 OPTTOL=0.0001 $END
$SCF DIRSCF=.T. DAMP=.T. NPUNCH=0 $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NFFUNC=0 NPFUNC=1
DIFFSP=.T. $END
$GUESS GUESS=HUCKEL $END
$ZMAT DLC=.T. AUTO=.T. $END
$DATA
HCO opt MP2/6-31+G
C1
C 0 0 0 0 0 0 0 0 0
H 1.005621 1 0 0 0 0 1 0 0
X 1.049277 1 90 0 0 0 1 2 0
O 1.072887 1 85 1 170 0 1 3 2
$END
$CONTRL ICHARG=1 MULT=1 SCFTYP=RHF RUNTYP=OPTIMIZE
COORD=ZMTMPC MAXIT=200 NZVAR=5000 MPLEVL=2 $END
$SYSTEM TIMLIM=600000 MWORDS=10 $END
$STATPT NSTEP=100 OPTTOL=0.0001 $END
$SCF DIRSCF=.T. DAMP=.T. NPUNCH=0 $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 DIFFSP=.T. $END
$GUESS GUESS=HUCKEL $END
$ZMAT DLC=.T. AUTO=.T. $END
$DATA
HOC opt MP2/6-31+G
C1
C 0 0 0 0 0 0 0 0 0
O 1 1 0 0 0 0 1 0 0
X 1 1 95.1431 1 0 0 2 1 0
H 1 1 130.9746 1 170 1 3 2 1
$END
次に遷移状態を求める。遷移状態らしい構造をモデリングして、RUNTYP＝SADPOINT、HESS=CALCで計算する。
$CONTRL ICHARG=1 MULT=1 SCFTYP=RHF RUNTYP=SADPOINT
COORD=ZMTMPC MAXIT=200 NZVAR=3 MPLEVL=2 $END
$SYSTEM TIMLIM=600000 MWORDS=10 $END
$STATPT NSTEP=100 OPTTOL=0.000010 HESS=CALC $END
$SCF DIRSCF=.T. DAMP=.T. NPUNCH=0 $END
$BASIS GBASIS=CC-PVDZ EXTFIL=.T. $END
$GUESS GUESS=HUCKEL $END
$DATA
HCO-HOC TS MP2/cc-PVDZ
C1
C 0 0 0 0 0 0 0 0 0
O 1 1 0 0 0 0 1 0 0
H 1 1 70 1 0 0 1 2 0
$END
求めた構造を使って振動解析をする。この時にpunファイルにある$VECをinputファイルに追加する。 $GUESS GUESS=MOREAD NORB=35 $ENDを追加するのを忘れずに。
$CONTRL ICHARG=1 MULT=1 SCFTYP=RHF RUNTYP=HESSIAN
COORD=ZMTMPC MAXIT=200 NZVAR=0 MPLEVL=2 $END
$SYSTEM TIMLIM=600000 MWORDS=10 $END
$STATPT NSTEP=100 OPTTOL=0.0001 $END
$SCF DIRSCF=.T. DAMP=.T. NPUNCH=0 $END
$BASIS GBASIS=CC-PVDZ EXTFIL=.T. $END
$GUESS GUESS=MOREAD NORB=35 $END
$DATA
HCO-HOC HES MP2/cc-PVDZ
C1
C 0 0 0 0 0 0 0 0 0
O 1.163375 1 0 0 0 0 1 0 0
H 1.312763 1 66.38151 1 0 0 1 2 0
$END
MP2 NATURAL ORBITALS, E(MP2)= -113.0356643172
$VEC
1 1 9.76551347E-01-7.68977437E-04-5.28298232E-03 1.30354618E-02-5.85068286E-05
1 2 0.00000000E+00 3.06319620E-03 7.02936363E-06 0.00000000E+00 8.69514451E-04
1 3-3.34272664E-03-3.84160630E-03 7.12088734E-04 0.00000000E+00 0.00000000E+00
1 4-2.23318989E-01 5.77312942E-03 1.69794447E-03-1.00727478E-03 1.72476189E-03
1 5 0.00000000E+00 2.27840321E-03 1.89847137E-03 0.00000000E+00 1.24206490E-03
1 6 9.42973818E-05-7.47159072E-05-1.38310642E-05 0.00000000E+00 0.00000000E+00
1 7-5.00982454E-03-1.49069989E-03 4.96120732E-04 1.04071420E-03 0.00000000E+00
2 1-2.22278526E-01-1.04326560E-03-8.32423429E-04-2.96007858E-03-4.68985452E-04
2 2 0.00000000E+00-1.09240306E-03-4.15463999E-04 0.00000000E+00 8.08647600E-04
2 3 4.44663059E-04 6.25871620E-04-1.50302168E-04 0.00000000E+00 0.00000000E+00
2 4-9.76252657E-01 1.19714157E-05 8.36929506E-03 8.29304314E-03-4.52681808E-04
2 5 0.00000000E+00 1.16578916E-03-1.34620863E-04 0.00000000E+00-1.97525618E-04
2 6 1.77808188E-03 1.64632039E-03-4.45873587E-06 0.00000000E+00 0.00000000E+00
2 7 3.28845157E-04 1.05476157E-03-1.13606999E-04-2.02061899E-04 0.00000000E+00
3 1-3.03319931E-02 2.48490829E-01 1.39477454E-01 9.99808584E-02 3.22395785E-02
3 2 0.00000000E+00-1.59677584E-02-1.76197368E-03 0.00000000E+00 3.30768773E-02
3 3-8.79017201E-03-1.41007716E-02 5.34833258E-03 0.00000000E+00 0.00000000E+00
3 4-2.61746114E-03 4.20417817E-01 2.87605732E-01-4.64882934E-02 9.29603130E-03
3 5 0.00000000E+00 5.31753584E-02-9.31040336E-03 0.00000000E+00 1.92863555E-02
3 6-2.29632533E-03-7.03354317E-03-2.28715925E-03 0.00000000E+00 0.00000000E+00
3 7 1.45488084E-01 3.60659246E-03 2.97077973E-03-2.33328770E-02 0.00000000E+00
4 1-2.81380905E-04-2.37192766E-01-4.03026216E-02-2.91062351E-01-4.66895418E-03
4 2 0.00000000E+00-1.52472212E-02-1.41492749E-02 0.00000000E+00-2.65591072E-02
4 3 1.53680454E-02 1.71602151E-02-6.64353513E-03 0.00000000E+00 0.00000000E+00
4 4 1.91599991E-02 1.51262165E-01 3.83630341E-01 6.09344901E-01 4.64090934E-02
4 5 0.00000000E+00 2.10476242E-01 3.26751282E-02 0.00000000E+00-4.55224566E-02
4 6 1.56215939E-02 1.28646502E-02-6.70556521E-04 0.00000000E+00 0.00000000E+00
4 7-4.51215206E-02 5.77451992E-02 4.33856362E-03 1.17447296E-02 0.00000000E+00
5 1-2.92805496E-02-2.64138511E-01-3.58535263E-01 4.00482619E-01-1.73920804E-01
5 2 0.00000000E+00 9.32771864E-02-3.61894552E-02 0.00000000E+00 4.86732492E-02
5 3-3.97493260E-02-1.76547597E-02-1.03888883E-02 0.00000000E+00 0.00000000E+00
5 4 5.95123055E-03 2.32687239E-01 2.25452991E-01-1.28730485E-01-1.03726035E-01
5 5 0.00000000E+00-3.79444548E-02 1.84922887E-03 0.00000000E+00 1.94680224E-02
5 6-9.30226930E-03-7.81329171E-03 1.05875067E-02 0.00000000E+00 0.00000000E+00
5 7-2.99670624E-01-4.55027159E-02 1.52464454E-02 2.99489861E-02 0.00000000E+00
6 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
6 2-3.63285588E-01 0.00000000E+00 0.00000000E+00-8.82695512E-02 0.00000000E+00
6 3 0.00000000E+00 0.00000000E+00 0.00000000E+00-6.87855012E-02-1.05327281E-02
6 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
6 5-5.67076627E-01 0.00000000E+00 0.00000000E+00-2.73860809E-01 0.00000000E+00
6 6 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.80076437E-02-4.32415280E-03
6 7 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.29980770E-02
7 1 2.00702774E-02 1.90529725E-01 2.66791703E-01-1.72700684E-01-2.89806646E-01
7 2 0.00000000E+00-4.73727833E-02-3.89663840E-02 0.00000000E+00-1.07151176E-02
7 3 1.95276612E-04 1.17671122E-02-5.86061671E-02 0.00000000E+00 0.00000000E+00
7 4-4.00595399E-04-2.75037301E-02-1.22723346E-02 6.15346786E-02-4.91798167E-01
7 5 0.00000000E+00 9.77679903E-03-2.20003003E-01 0.00000000E+00-3.88042817E-03
7 6-2.73245095E-03 4.79506360E-03 3.20858166E-02 0.00000000E+00 0.00000000E+00
7 7-1.83452831E-01 1.13144550E-02-3.41463180E-02 2.82934002E-02 0.00000000E+00
8 1 5.51061189E-02 2.38853436E-01 8.40066072E-02-1.90784753E-01-5.29318201E-01
8 2 0.00000000E+00-1.75979091E-03-9.87475535E-02 0.00000000E+00 1.51653909E-02
8 3-4.82000361E-02-2.01021829E-02 2.83443675E-02 0.00000000E+00 0.00000000E+00
8 4-1.42495649E-03 9.30945626E-03 5.73896755E-02-1.03775575E-01 7.07993705E-01
8 5 0.00000000E+00-2.73378614E-02 1.05521750E-01 0.00000000E+00 5.38811848E-03
8 6 1.64106902E-02-3.27602655E-03 1.02452078E-02 0.00000000E+00 0.00000000E+00
8 7-3.26440942E-01-2.22028002E-03 4.31029181E-02 5.00076429E-02 0.00000000E+00
9 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
9 2-6.80984608E-01 0.00000000E+00 0.00000000E+00-1.49006220E-01 0.00000000E+00
9 3 0.00000000E+00 0.00000000E+00 0.00000000E+00-4.88508768E-02-2.22781702E-02
9 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
9 5 7.82788788E-01 0.00000000E+00 0.00000000E+00-1.02513220E-01 0.00000000E+00
9 6 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.45853106E-02 1.08867247E-02
9 7 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-3.03388456E-02
10 1-1.29846038E-01-3.89679798E-01-2.47480452E-01-1.01741088E+00 2.56281147E-01
10 2 0.00000000E+00-7.08710758E-02 3.39832782E-02 0.00000000E+00-1.12405922E-02
10 3-3.29541620E-02 1.14685816E-02-1.65704286E-03 0.00000000E+00 0.00000000E+00
10 4 1.57404307E-01 4.99008935E-01 5.45005568E-01-9.01590772E-01-1.28351040E-01
10 5 0.00000000E+00 7.28733881E-02 7.98033943E-02 0.00000000E+00-2.84398328E-02
10 6-5.49660730E-02 2.26712739E-02-2.62686657E-02 0.00000000E+00 0.00000000E+00
10 7-2.75655221E-01 4.87814827E-02-1.34120923E-02 5.76075056E-02 0.00000000E+00
11 1-2.84197451E-01-8.45800005E-01 1.61552673E-01-1.41861312E-01-3.93931272E-01
11 2 0.00000000E+00 3.83520733E-03-1.16181320E-01 0.00000000E+00-3.42451732E-02
11 3 2.09042513E-01 1.22257047E-01-2.96411375E-02 0.00000000E+00 0.00000000E+00
11 4-2.70915387E-01-7.95020008E-01 5.03999727E-01-5.14016238E-01-8.38306099E-02
11 5 0.00000000E+00 3.32543288E-01-4.82103759E-03 0.00000000E+00-7.71526308E-03
11 6 2.85576198E-01 1.04641173E-01 3.89689387E-02 0.00000000E+00 0.00000000E+00
11 7 5.04972556E-01 1.64645560E-01 1.07374864E-01-6.63228169E-02 0.00000000E+00
12 1-7.38508009E-02-3.03144820E-01-6.54469390E-01-2.87610349E-01-4.09705178E-01
12 2 0.00000000E+00-1.66908703E-01-1.34578629E-01 0.00000000E+00 4.65807991E-02
12 3 1.95884112E-01-1.01867683E-01-3.34483767E-02 0.00000000E+00 0.00000000E+00
12 4 3.74692349E-01 1.04151017E+00-2.42592460E-01 1.65563064E-01-1.15361602E-01
12 5 0.00000000E+00-5.18199205E-01-1.12711458E-02 0.00000000E+00-3.66544067E-01
12 6 1.45378116E-01-3.04039419E-01 8.51394232E-02 0.00000000E+00 0.00000000E+00
12 7 6.70511030E-01 9.52933137E-02 8.96476836E-02-1.17173402E-01 0.00000000E+00
13 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
13 2-3.15582052E-01 0.00000000E+00 0.00000000E+00 1.10291012E-01 0.00000000E+00
13 3 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.25256676E-01 2.46815955E-01
13 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
13 5-2.72818597E-01 0.00000000E+00 0.00000000E+00 5.91786047E-01 0.00000000E+00
13 6 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.88831793E-01 3.67008623E-01
13 7 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.82320927E-01
14 1-1.36957033E-01-3.93675982E-01-1.59706850E-01-2.44027853E-02 2.26029339E-01
14 2 0.00000000E+00-3.46799809E-02-1.66494506E-01 0.00000000E+00 4.74635410E-02
14 3 9.99673362E-02 1.60438315E-01 3.86197556E-01 0.00000000E+00 0.00000000E+00
14 4-4.04397297E-02-4.93650271E-02 2.72688159E-01 1.16945127E-01 1.34274885E-01
14 5 0.00000000E+00-3.73277566E-01-5.36672004E-01 0.00000000E+00-2.67598145E-01
14 6 3.00594719E-02 1.57049075E-01-5.48211682E-01 0.00000000E+00 0.00000000E+00
14 7-1.35220566E-01 1.09861647E-01 6.73327386E-02-6.50089103E-02 0.00000000E+00
15 1 3.48123460E-01 1.07018200E+00-1.03261364E+00-4.76249323E-01 5.02239045E-02
15 2 0.00000000E+00 1.72421113E-01-2.25260731E-01 0.00000000E+00-2.82330252E-01
15 3-7.62169596E-02-3.59423920E-01 6.48957350E-02 0.00000000E+00 0.00000000E+00
15 4-2.34754843E-01-6.47738007E-01 8.18358045E-01-2.47748009E-02-2.02414135E-01
15 5 0.00000000E+00-7.50422198E-02 8.59009720E-02 0.00000000E+00 1.29077470E-01
15 6 3.27189539E-01-1.34011885E-01-4.43531839E-02 0.00000000E+00 0.00000000E+00
15 7 1.29101848E-01-4.04135566E-02 1.55612965E-01-1.53191687E-01 0.00000000E+00
16 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
16 2-6.23645457E-02 0.00000000E+00 0.00000000E+00 1.10831770E-01 0.00000000E+00
16 3 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.77462289E-01-3.88767547E-01
16 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
16 5-1.39521248E-01 0.00000000E+00 0.00000000E+00 3.85894097E-01 0.00000000E+00
16 6 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.86896760E-01-5.39197620E-01
16 7 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.89110178E-01
17 1 5.42361826E-03-7.16796381E-02 5.47276261E-01 2.35308155E-01 2.62226549E-02
17 2 0.00000000E+00-1.96760910E-01-3.96734047E-02 0.00000000E+00 2.11621429E-01
17 3 2.01911051E-01-2.26061953E-01 1.10002088E-01 0.00000000E+00 0.00000000E+00
17 4 1.25272599E-01 2.65332575E-01-8.02358353E-01-1.86893926E-01 1.20438271E-01
17 5 0.00000000E+00 7.36301693E-01-2.80192780E-01 0.00000000E+00 5.44523267E-01
17 6 6.45679942E-02-5.40512449E-01-2.26339799E-01 0.00000000E+00 0.00000000E+00
17 7 8.76299346E-02 3.36642428E-02 2.34058532E-02 3.85120676E-02 0.00000000E+00
18 1 1.92801727E-02 6.92462491E-02 1.33984166E-01 8.16811671E-02-2.57391694E-01
18 2 0.00000000E+00-2.33038943E-02 1.53332829E-02 0.00000000E+00 1.88913740E-01
18 3-2.45794949E-01 1.00635234E-01 5.82089778E-01 0.00000000E+00 0.00000000E+00
18 4-2.01305737E-02-1.47282193E-02-1.90246709E-01 1.07609884E-01-6.56219546E-01
18 5 0.00000000E+00 4.26786571E-02 5.51206326E-01 0.00000000E+00 1.90436199E-01
18 6-3.29535918E-01 9.39014078E-02-3.81158155E-02 0.00000000E+00 0.00000000E+00
18 7 6.70477957E-02-6.96883575E-02 1.15658776E-01 7.29389265E-02 0.00000000E+00
19 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
19 2-4.25162449E-01 0.00000000E+00 0.00000000E+00 4.71816376E-02 0.00000000E+00
19 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.50148917E-01-1.09516405E-01
19 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
19 5-5.86847051E-01 0.00000000E+00 0.00000000E+00 4.90534791E-01 0.00000000E+00
19 6 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.28499871E-01-1.72706869E-02
19 7 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-4.42418238E-03
20 1-7.28760745E-02-9.22297883E-02-5.59625411E-01-5.72961827E-01-4.89599007E-01
20 2 0.00000000E+00-7.78442407E-02-5.60383656E-02 0.00000000E+00-6.38533468E-01
20 3 2.70109500E-01-5.15613947E-02-3.85479848E-02 0.00000000E+00 0.00000000E+00
20 4 2.48250134E-01 5.34051681E-01 4.67660823E-01-4.24369955E-01 1.56599763E-01
20 5 0.00000000E+00 1.06523768E-01-2.27703031E-01 0.00000000E+00 2.07351993E-01
20 6-7.11920720E-01 3.50102725E-01-8.62949139E-02 0.00000000E+00 0.00000000E+00
20 7 7.41213678E-01-8.90526284E-02-3.17425332E-01-1.49886767E-01 0.00000000E+00
21 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
21 2 2.44150299E-01 0.00000000E+00 0.00000000E+00-1.27926907E-01 0.00000000E+00
21 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 8.59419963E-02-6.35951221E-01
21 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
21 5-3.60510720E-02 0.00000000E+00 0.00000000E+00 4.03038874E-02 0.00000000E+00
21 6 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.20192008E-01 7.80110126E-01
21 7 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.59564051E-01
22 1 1.38511969E-01 3.19515227E-01 3.44265635E-01 4.26075461E-01-7.20616575E-01
22 2 0.00000000E+00 2.06206572E-01 3.64065704E-01 0.00000000E+00 1.00509549E+00
22 3-6.03377364E-01-4.38891129E-01-6.50200894E-01 0.00000000E+00 0.00000000E+00
22 4-3.53395740E-01-7.94444567E-01-6.50068416E-01 4.26642127E-01 2.29817303E-01
22 5 0.00000000E+00 1.72299428E-01 1.84177513E-02 0.00000000E+00-2.37864911E-02
22 6-6.52772592E-03 4.46644915E-01-5.61540777E-01 0.00000000E+00 0.00000000E+00
22 7 7.37860907E-01-4.06060994E-01 1.05158278E-03-1.46896531E-01 0.00000000E+00
23 1-1.65938109E-01-2.43301157E-01-1.64995334E-01-5.95484658E-01-5.83822896E-01
23 2 0.00000000E+00-4.76997765E-02 2.95863418E-01 0.00000000E+00-8.07248041E-01
23 3-3.73216706E-01 7.04316774E-01-5.13601537E-01 0.00000000E+00 0.00000000E+00
23 4 2.89098836E-01 6.04880514E-01 4.68025880E-01-3.69869800E-01 1.04453158E-01
23 5 0.00000000E+00-1.78864878E-01 1.08289891E-01 0.00000000E+00 2.71395031E-01
23 6 7.38418275E-02-5.08247110E-01-5.46379429E-01 0.00000000E+00 0.00000000E+00
23 7 3.38462593E-01-1.36169442E-01-1.41733576E-03-2.32903865E-03 0.00000000E+00
24 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
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$END
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