CCL:G: G09: Vibrationally-resolved electronic spectra in GAUSSIAN 09
- From: "Saman Mandegar"
<mandegar_saman*o*yahoo.com>
- Subject: CCL:G: G09: Vibrationally-resolved electronic spectra in
GAUSSIAN 09
- Date: Wed, 13 Jul 2011 10:55:07 -0400
Sent to CCL by: "Saman Mandegar" [mandegar_saman###yahoo.com]
Deal All,
I am trying to duplicate the vibonic spectra of S1 S0 absorption spectrum of
Anisole published in Gaussian white paper on "Vibrationally-resolved
electronic spectra in GAUSSIAN 09" using prepared input for G09. My route
section is as:
%Chk=s0.chk
#P Geom=AllCheck Frequency=(ReadFC,FC,SaveNM,ReadFCHT) NoSymm
PRTMAT=12 NORELI00 SPECMIN=37900 SPECMAX=42000 SPECHWHM=1. SPECRES=1.
s1.chk
Strangely, the job was terminated normally but without any output spectrum! The
output is as following. Any help is greatly appreciated.
Saman
%Chk=s0.chk
-------------------------------------------------------------
#P Geom=AllCheck Frequency=(ReadFC,FC,SaveNM,ReadFCHT) NoSymm
-------------------------------------------------------------
1/29=7,38=1/1;
2/12=2,15=1,40=1/2;
7/8=1,25=11,30=1,71=10,72=1,92=1/16;
99/5=2,8=110000/99;
Leave Link 1 at Thu Jun 16 20:48:27 2011, MaxMem= 0 cpu: 0.1
(Enter /usr/local/gaussian/g09/l101.exe)
-------------------
Title Card Required
-------------------
Redundant internal coordinates taken from checkpoint file:
s0.chk
Charge = 0 Multiplicity = 1
C,0,-1.7284867274,-0.9500245326,-0.5947841006
C,0,-2.3150181459,0.0820414483,0.1430352655
C,0,-1.4977888386,1.0266848135,0.75348508
C,0,-0.1068595498,0.9551823129,0.6389876534
C,0,0.469980414,-0.0804400811,-0.1011266441
C,0,-0.3486405638,-1.034171314,-0.7190614437
H,0,-2.3512501267,-1.6939196725,-1.0793244894
H,0,-3.3924916239,0.1489512612,0.2349975083
H,0,-1.9378299303,1.8343699761,1.3280665671
H,0,0.5061012793,1.7013832706,1.1266004922
H,0,0.1183573412,-1.8286632952,-1.2887068074
O,0,1.8141174297,-0.2500076665,-0.2758225355
C,0,2.6992414267,0.7071771345,0.2878788025
H,0,3.6999325124,0.400625029,-0.012337292
H,0,2.4956073599,1.714311374,-0.0916191202
H,0,2.6385117432,0.7134699417,1.3820960639
Recover connectivity data from disk.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4 5 6
7 8 9 10
IAtWgt= 12 12 12 12 12 12
1 1 1 1
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000
1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 0 0 0 0 0 0
1 1 1 1
AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000
-1.0000000 -1.0000000 -1.0000000 -1.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
2.7928460 2.7928460 2.7928460 2.7928460
Atom 11 12 13 14 15 16
IAtWgt= 1 16 12 1 1 1
AtmWgt= 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250
NucSpn= 1 0 0 1 1 1
AtZEff= -1.0000000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460
Leave Link 101 at Thu Jun 16 20:48:27 2011, MaxMem= 33554432 cpu: 0.2
(Enter /usr/local/gaussian/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.728487 -0.950025 -0.594784
2 6 0 -2.315018 0.082041 0.143035
3 6 0 -1.497789 1.026685 0.753485
4 6 0 -0.106860 0.955182 0.638988
5 6 0 0.469980 -0.080440 -0.101127
6 6 0 -0.348641 -1.034171 -0.719061
7 1 0 -2.351250 -1.693920 -1.079324
8 1 0 -3.392492 0.148951 0.234998
9 1 0 -1.937830 1.834370 1.328067
10 1 0 0.506101 1.701383 1.126600
11 1 0 0.118357 -1.828663 -1.288707
12 8 0 1.814117 -0.250008 -0.275823
13 6 0 2.699241 0.707177 0.287879
14 1 0 3.699933 0.400625 -0.012337
15 1 0 2.495607 1.714311 -0.091619
16 1 0 2.638512 0.713470 1.382096
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.397697 0.000000
3 C 2.403837 1.390275 0.000000
4 C 2.789566 2.425759 1.397464 0.000000
5 C 2.415188 2.800399 2.414167 1.397508 0.000000
6 C 1.387985 2.419872 2.781378 2.420802 1.400567
7 H 1.084432 2.156273 3.389583 3.873968 3.394043
8 H 2.159907 1.083459 2.151545 3.407139 3.883850
9 H 3.390285 2.148773 1.084498 2.144820 3.392144
10 H 3.871242 3.398291 2.147093 1.081805 2.164143
11 H 2.159715 3.409105 3.864646 3.393601 2.142492
12 O 3.625163 4.163587 3.695692 2.445304 1.366007
13 C 4.809385 5.055153 4.234848 2.838835 2.396095
14 H 5.624165 6.025385 5.291006 3.901721 3.266787
15 H 5.019445 5.085419 4.139353 2.807650 2.706361
16 H 5.074046 5.145040 4.195502 2.854417 2.744589
6 7 8 9 10
6 C 0.000000
7 H 2.139042 0.000000
8 H 3.402211 2.491546 0.000000
9 H 3.865849 4.291302 2.480217 0.000000
10 H 3.408858 4.955668 4.289992 2.455824 0.000000
11 H 1.083421 2.482128 4.307980 4.949063 4.294797
12 O 2.342839 4.481159 5.246797 4.581943 2.735987
13 C 3.651823 5.756907 6.117485 4.884157 2.549856
14 H 4.353050 6.491717 7.101197 5.969646 3.631764
15 H 4.004696 6.006965 6.101372 4.656746 2.332887
16 H 4.048727 6.062330 6.165024 4.711925 2.363985
11 12 13 14 15
11 H 0.000000
12 O 2.528575 0.000000
13 C 3.946780 1.420354 0.000000
14 H 4.407553 2.012224 1.088801 0.000000
15 H 4.431366 2.087321 1.095356 1.783944 0.000000
16 H 4.466185 2.087249 1.095919 1.780149 1.787160
16
16 H 0.000000
Symmetry turned off by external request.
Stoichiometry C7H8O
Framework group C1[X(C7H8O)]
Deg. of freedom 42
Full point group C1 NOp 1
Rotational constants (GHZ): 5.0543062 1.5598761 1.2011893
Leave Link 202 at Thu Jun 16 20:48:27 2011, MaxMem= 33554432 cpu: 0.0
(Enter /usr/local/gaussian/g09/l716.exe)
Electric field and nuclear coordinate derivatives read from checkpoint file.
Dipole = 2.50805854D-01 4.19671496D-01 2.49799877D-01
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000061427 -0.000026797 -0.000153241
2 6 0.000076417 0.000388904 -0.000071730
3 6 -0.000144863 -0.000078642 -0.000105921
4 6 0.000097827 0.000024067 0.000074763
5 6 0.000024859 -0.000232654 0.000337713
6 6 -0.000235236 -0.000150202 0.000051080
7 1 -0.000078344 0.000021708 0.000082399
8 1 -0.000014437 -0.000230451 0.000042694
9 1 0.000086884 0.000002443 0.000067212
10 1 -0.000007308 0.000014906 -0.000019385
11 1 0.000155852 0.000055339 0.000044736
12 8 -0.000059632 0.000330582 -0.000563661
13 6 -0.000012397 -0.000184711 0.000817219
14 1 -0.000009894 0.000138102 -0.000191388
15 1 0.000250198 -0.000073442 -0.000359376
16 1 -0.000191351 0.000000849 -0.000053114
-------------------------------------------------------------------
Cartesian Forces: Max 0.000817219 RMS 0.000205614
Leave Link 716 at Thu Jun 16 20:48:27 2011, MaxMem= 33554432 cpu: 0.0
(Enter /usr/local/gaussian/g09/l9999.exe)
This type of calculation cannot be archived.
IT'S WHAT YOU LEARN AFTER YOU KNOW IT ALL
THAT COUNTS.
Job cpu time: 0 days 0 hours 0 minutes 0.3 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 5 Scr=
1
Normal termination of Gaussian 09 at Thu Jun 16 20:48:27 2011.