[GAMESS] DFT calculation of NanoKid

NanoKid is a 2-nm-tall anthropomorphic molecule synthesized by
Professor Tour and co-workers (http://pubs.acs.org/doi/abs/10.1021/jo0349227). Theoretical ab initio calculation of NanoKid has been carried out to predict its IR spectrum (http://workshop.unab.cl/docs/proceedings_2004.pdf) and someone may had already performed DFT or TDDFT calculation (I couldn't find literatures). However, i tried DFT [B3LYP/6-31+G(d)] calculation only to see energy levels and orbitals, (and transitions in the future).

First i drew NanoKid model with Avogadro (http://avogadro.openmolecules.net/wiki/Main_Page) and optimized the structure by MM.

Oops NanoKid isn't looking at me.

Then, i prepared an input file, saving the structure as a games input file and adding GAMESS parameters.

from here ---

! TDDFT, B3LYP/6-31+G(d)
$CONTRL DFTTYP=B3LYP TDDFT=EXCITE SCFTYP=RHF RUNTYP=ENERGY MAXIT=100 $END
$SYSTEM TIMLIM=600000 MEMORY=120000000 $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 DIFFSP=.TRUE. $END
$GUESS GUESS=HUCKEL $END
$TDDFT NSTATE=5 $END
$SCF DIRSCF =.TRUE. FDIFF =.FALSE. $END
$DATA

C1
O 8.0 -2.4321512376 1.5543139517 -0.3719628125
C 6.0 -2.5825086449 2.5440660502 -1.3871387812
C 6.0 -3.3840939717 1.8408413133 -2.4451752725
H 1.0 -1.6079357288 2.8899965015 -1.7398854722
H 1.0 -3.1340229283 3.3880169957 -0.9587255710
O 8.0 -4.3113222727 1.0679316496 -1.6909201332
H 1.0 -2.7654959368 1.1546164959 -3.0334193476
H 1.0 -3.9074033229 2.5237497187 -3.1189325047
C 6.0 -3.6232873442 0.7512606588 -0.4693682137
C 6.0 -3.3165834025 -0.7341165347 -0.4185881578
H 1.0 -4.2650784206 1.0269787429 0.3755216384
C 6.0 -4.3506107538 -1.6800537066 -0.2860360335
C 6.0 -1.9920329306 -1.2069770654 -0.5157839878
C 6.0 -4.0598174576 -3.0498696522 -0.2521556201
C 6.0 -1.6993643157 -2.5781409252 -0.4824690174
C 6.0 -2.7402604621 -3.5045565939 -0.3516612950
C 6.0 -2.5084634217 -4.9197102100 -0.3282012424
C 6.0 -2.3600002050 -6.1118449895 -0.3209071493
C 6.0 -2.2373107456 -7.5364378540 -0.3263546751
C 6.0 -5.7250033563 -1.2825733962 -0.1957422001
H 1.0 -4.8714521265 -3.7690738757 -0.1543411214
C 6.0 -0.3289087434 -2.9885213151 -0.5887973759
C 6.0 -1.0146895633 -8.1426968129 -0.0282600623
C 6.0 -3.3525774822 -8.3215064595 -0.6327265400
C 6.0 -0.9104833367 -9.5363497922 -0.0364377206
C 6.0 -3.2467834262 -9.7136226639 -0.6406825550
C 6.0 -2.0259338853 -10.3217014361 -0.3423022392
H 1.0 -0.1467294886 -7.5315376607 0.2093741857
H 1.0 -1.9427602431 -11.4063371070 -0.3485568474
C 6.0 0.3369465042 -10.1675771207 0.2663719718
C 6.0 -4.3895221079 -10.5137342280 -0.9565032395
H 1.0 -4.3040289448 -7.8481537928 -0.8659641574
C 6.0 1.3742732516 -10.7200458855 0.5147786540
C 6.0 -5.3526579183 -11.1790787435 -1.2260217917
C 6.0 2.6339862258 -11.4140377029 0.8150307050
C 6.0 -6.5345509049 -11.9863194743 -1.5575572866
H 1.0 3.4571089309 -10.6903308650 0.8306909384
C 6.0 2.9189734970 -12.5022224843 -0.2187918382
H 1.0 2.5767147822 -11.8581323677 1.8157220887
H 1.0 2.9842325965 -12.0603596547 -1.2208250152
H 1.0 2.0920907102 -13.2228573890 -0.2445554409
C 6.0 4.2129666083 -13.2393811271 0.0872104450
H 1.0 5.0653591399 -12.5526360342 0.0873027170
H 1.0 4.3975961961 -14.0099561123 -0.6678760734
H 1.0 4.1640554092 -13.7278364631 1.0656496331
H 1.0 -7.4030628009 -11.3286419040 -1.6802526754
H 1.0 -6.7598789727 -12.6642690617 -0.7260866207
C 6.0 -6.3093189351 -12.7908238552 -2.8361817153
H 1.0 -6.0772671313 -12.1160055934 -3.6694556545
C 6.0 -7.5301367431 -13.6235598338 -3.1937224826
H 1.0 -5.4435419675 -13.4536908992 -2.7155284599
H 1.0 -8.4046647505 -12.9863090047 -3.3594774667
H 1.0 -7.7681528977 -14.3337996173 -2.3954787155
H 1.0 -7.3457272449 -14.1921686783 -4.1105612033
C 6.0 -6.8726805961 -0.9311693456 -0.1480806555
C 6.0 -8.2727090824 -0.4737776365 -0.1256974552
C 6.0 -8.3298174307 1.0510908105 -0.1836308940
C 6.0 -8.9850026604 -0.9952557263 1.1191189828
H 1.0 -8.7864368426 -0.8715226162 -1.0095011715
H 1.0 -7.8302256307 1.5048515444 0.6801537643
H 1.0 -9.3671385930 1.4018538907 -0.1986395375
H 1.0 -7.8346513417 1.4275878656 -1.0860957547
H 1.0 -8.5116287516 -0.6277233181 2.0368421382
H 1.0 -8.9642850194 -2.0904710775 1.1521236524
H 1.0 -10.0335534057 -0.6790929068 1.1283602381
C 6.0 0.8193715109 -3.3310533927 -0.6791171525
C 6.0 2.2313536759 -3.7582186008 -0.7924541117
C 6.0 3.1285009301 -2.5199267613 -0.9280980775
C 6.0 2.3953155770 -4.6504143420 -2.0307296186
C 6.0 2.6283324563 -4.5460125266 0.4637298873
H 1.0 2.8650147993 -1.9315467697 -1.8152085746
H 1.0 4.1838500552 -2.8019317780 -1.0156576986
H 1.0 3.0301908519 -1.8588201923 -0.0586996751
H 1.0 2.5167797985 -3.9366897925 1.3685900582
H 1.0 3.6716429608 -4.8772823290 0.4107620922
H 1.0 2.0007879900 -5.4362482565 0.5913840232
H 1.0 2.1126756084 -4.1175430055 -2.9465248790
H 1.0 1.7623685395 -5.5435922748 -1.9653958251
H 1.0 3.4330568933 -4.9836186505 -2.1449447236
H 1.0 -1.1721307183 -0.4972763150 -0.6194829466
$END

to here -----

After the DFT energy calculation (NOT STRUCTURE OPTIMIZATION) with GAMESS (http://www.msg.ameslab.gov/GAMESS/) and MacBook Pro (Core 2 Duo, 2.53 GHz), i got a log file. From the log file 3D structure was displayed with wxMacMolPlt (http://www.scl.ameslab.gov/MacMolPlt/).
The molecular structure of NanoKid is the same, because only energy calculation was run.
The HOMO level of NanoKid at this conformation was -5.71 eV and LUMO -1.58 eV.

This is the HOMO of "MM-optimized" NanoKid. NanoKid has a wide pi-conjugated moiety. hm….NanoKid looks fat. the molecular orbital of the lowrer half of the body looks like CHIBITA'S ODEN (http://en.wikipedia.org/wiki/Osomatsu-kun).

And this is the LUMO. nanonkid seems to be muscular. NanoKid needs change fat into muscle by exercise. The lowest transition energy of NanoKid was calculated to be 3.76 eV (330 nm, oscillator strength value f = 0.410).

HOMO (-5.76 eV) of NanoBalletDancer is beautiful and NanoBalletDancer may be a lady. Be careful never to see her (or his) LUMO (-1.01 eV).