Subject: Summary of my earlier questions, answers & thanks (part 3 of 3)

From: "Park, Tae-Yun" <[email-masked]>
Date: Thu, 1 Aug 1996 13:03:45 +0200 (DFT)

-------------------------------------------------------
PART V
      Subject: Help!: IRC by mopac
-------------------------------------------------------
####################(questions)########################

Dear all,

I'm searching the structure of the transition state with 
mopac for the reaction type,

    olefin + carbenium ion ---> (TS?) ---> carbenium ion  (1)

My previous try for the reaction,

   H              H     H                       H H H
   |               \   /                        | | |
 H-C(+)       +     C=C     ---->(TS?)---->   H-C-C-C(+) 
   |               /   \                        | | |
   H              H     H                       H H H

 gas-phase                                     gas-phase
   methyl         ethylene                   primary propyl
carbenium ion                                 carbenium ion

has been found that there is no transition state, thanks to 
great help from many CCLers, since the gas-phase methyl 
carbenium ion is too unstable.

Actually I'm dealing with more than 100 reactions which have
the reaction type written in (1).  Therefore, I tried with 
other reaction, which contains more stable species, i.e.,

                    H  
                    |                      H
    H         H   H-C-H                   HCH H H H
  H | H        \   /                     H |  | | |  
 HC-C-CH   +    C=C    ---->(TS?)---->  HC-C--C-C-C-H
  H + H        /   \                     H |  | + |
              H     H                      H  H   H
secondary
  propyl      propene                   secondary 2-M
carbenium                              pentyle carbenium

Searching the TS in this reaction, I followed the suggestion
by many CCLers, i.e., try to get the TS structure by the 
following steps instead of using SADDLE calculation:

1. Try the reacion path calculation in mopac and save the 
   structure that contains the highest energy level.

2. Refine the structure at highest energy level with key 
   word, NLLSQ, or SIGMA, or TS.

3. FORCE calculation with the refined structure to check 
   if there is one and only one negative frequecy value.

4. Do IRC(=1 and -1) calculation to check if the refined 
   TS gives the reactants and product.

My result is that until step 3, everything seems OK.  Refinning
the TS by NLLSQ/SIGMA/TS gives no significant change of the TS
that obtained from step 1, probably because I used the key word
PRECISE in step 1.  The FORCE calculation showed that the refined
structure contains only one frequency values.

My problem is in the last step.  When I do the IRC calculation
and try to look at the result structure with "molden" software,
it gives exactly same as the structure of TS I input.

I wonder if (i) my TS is not correct, or (ii) the IRC calculation
doesn't give the molecular structure result from the calculation
so that molden only edit the structure I input.  In the latter
case, however, I don't know how to edit the molecluar structure
generated by IRC calculation.

Could anyone PLEASE help me how to confirm my TS structure by IRC?

I enclosed the input/result file at the end of this message.

Thank you very much in advance.

				Sincerely,

				     Park, TAE-YUN    

Data Files for the 4 steps.  Please note that the result file of 
step 1 is the input file for step 2... etc.

----------------------------------------------------------------
Step 1 input file:

CHARGE=1 PRECISE GRAPH DENSITY
r3_s-o3.dat

C    0.000000  0    0.000000  0    0.000000  0    0   0   0
C    1.437805  1    0.000000  0    0.000000  0    1   0   0
C    4.501968 -1   96.018692  1    0.000000  0    1   2   0
C    1.331116  1   87.080215  1 -155.227356  1    3   1   2
C    1.476334  1  124.262665  1 -135.173477  1    4   3   1
C    1.437424  1  123.306213  1  133.821869  1    1   2   3
H    1.135651  1  110.106583  1  123.092896  1    2   1   6
H    1.120895  1  114.528610  1    0.000000  1    2   1   6
H    1.135742  1  110.066360  1 -123.042191  1    2   1   6
H    1.115219  1  118.018661  1  -56.365555  1    1   2   7
H    1.097427  1  122.281586  1 -179.999634  1    3   4   5
H    1.097809  1  122.792145  1    0.000000  1    3   4   5
H    1.103470  1  120.865265  1    0.000000  1    4   3  11
H    1.118958  1  110.075104  1 -120.477097  1    5   4   3
H    1.119080  1  110.076859  1  120.510315  1    5   4   3
H    1.117584  1  111.867340  1    0.000000  1    5   4   3
H    1.121948  1  113.719040  1 -179.999634  1    6   1   2
H    1.134903  1  110.648621  1   57.360474  1    6   1   2
H    1.134933  1  110.636383  1  -57.367462  1    6   1   2
0    0.000000  0    0.000000  0    0.000000  0    0   0   0
4.0 3.5 3.0 2.8 2.6 2.5 2.4 2.3 2.2 2.1 2.0 1.9 1.8 1.7 1.6 1.55

----------------------------------------------------------------
Step 2 input file(for NLLSQ):

NLLSQ CHARGE=1 PRECISE DENSITY GRAPH
Optimizing ts

 C     .000000 0     .000000 0     .000000 0       0    0    0
 C    1.493971 1     .000000 0     .000000 0       1    0    0
 C    2.400000 1   99.829562 1     .000000 0       1    2    0
 C    1.366739 1  107.774987 1 -156.603212 1       3    1    2
 C    1.495494 1  127.295132 1  -95.474920 1       4    3    1
 C    1.493103 1  122.565420 1  111.465448 1       1    2    3
 H    1.108922 1  112.541937 1  169.169618 1       2    1    6
 H    1.109391 1  113.333661 1   45.130877 1       2    1    6
 H    1.118316 1  107.399773 1  -73.220364 1       2    1    6
 H    1.098555 1  116.705711 1  -32.527608 1       1    2    7
 H    1.092716 1  119.490590 1  165.857707 1       3    4    5
 H    1.091757 1  122.354434 1    9.374023 1       3    4    5
 H    1.098702 1  118.584661 1  -13.736600 1       4    3   11
 H    1.111796 1  109.120250 1 -115.208112 1       5    4    3
 H    1.110446 1  110.429073 1  126.570168 1       5    4    3
 H    1.107787 1  113.319142 1    4.958871 1       5    4    3
 H    1.108134 1  112.416348 1 -172.721816 1       6    1    2
 H    1.118042 1  107.755456 1   69.492728 1       6    1    2
 H    1.109678 1  113.288218 1  -48.800221 1       6    1    2

----------------------------------------------------------------
Step 3 input file (for NLLSQ):

FORCE CHARGE=1 DENSITY GRAPH ISOTOPE
TS checking by FORCE calculation

 C     .000000 0     .000000 0     .000000 0       0    0    0
 C    1.494700 1     .000000 0     .000000 0       1    0    0
 C    1.493679 1  122.365784 1     .000000 0       2    1    0
 C    2.380560 1  102.504395 1  110.467232 1       2    3    1
 C    1.368080 1  107.971291 1   74.388344 1       4    2    3
 C    1.495277 1  127.264130 1  -95.821228 1       5    4    2
 H    1.108898 1  112.496826 1  169.901352 1       1    2    3
 H    1.109529 1  113.296120 1   46.004711 1       1    2    3
 H    1.117890 1  107.496994 1  -72.487534 1       1    2    3
 H    1.098734 1   86.146576 1  -42.602459 1       2    4    5
 H    1.092931 1  119.365471 1  165.091675 1       4    5    6
 H    1.092000 1  122.211273 1    9.421019 1       4    5    6
 H    1.098602 1  118.611084 1   84.593826 1       5    4    2
 H    1.111888 1  109.074448 1 -114.666496 1       6    5    4
 H    1.110686 1  110.417656 1  127.198174 1       6    5    4
 H    1.107639 1  113.346970 1    5.549870 1       6    5    4
 H    1.108230 1  112.441048 1 -172.787689 1       3    2    1
 H    1.117836 1  107.759140 1   69.464531 1       3    2    1
 H    1.109580 1  113.282127 1  -48.948452 1       3    2    1

-----------------------------------------------------------------
Step 4 input file (for NLLSQ and for backward reaction, i.e, IRC=-1)
       This step is restarted immediately after the step 3.

IRC=-1 RESTART CHARGE=1 DENSITY GRAPH ISOTOPE
TS checking by IRC calculation

 C     .000000 0     .000000 0     .000000 0       0    0    0
 C    1.494700 1     .000000 0     .000000 0       1    0    0
 C    1.493679 1  122.365784 1     .000000 0       2    1    0
 C    2.380560 1  102.504395 1  110.467232 1       2    3    1
 C    1.368080 1  107.971291 1   74.388344 1       4    2    3
 C    1.495277 1  127.264130 1  -95.821228 1       5    4    2
 H    1.108898 1  112.496826 1  169.901352 1       1    2    3
 H    1.109529 1  113.296120 1   46.004711 1       1    2    3
 H    1.117890 1  107.496994 1  -72.487534 1       1    2    3
 H    1.098734 1   86.146576 1  -42.602459 1       2    4    5
 H    1.092931 1  119.365471 1  165.091675 1       4    5    6
 H    1.092000 1  122.211273 1    9.421019 1       4    5    6
 H    1.098602 1  118.611084 1   84.593826 1       5    4    2
 H    1.111888 1  109.074448 1 -114.666496 1       6    5    4
 H    1.110686 1  110.417656 1  127.198174 1       6    5    4
 H    1.107639 1  113.346970 1    5.549870 1       6    5    4
 H    1.108230 1  112.441048 1 -172.787689 1       3    2    1
 H    1.117836 1  107.759140 1   69.464531 1       3    2    1
 H    1.109580 1  113.282127 1  -48.948452 1       3    2    1

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

####################(Answers)########################

From [email-masked] Jul 27 11:34:17 1996
Date: Wed, 17 Jul 1996 17:31:30 +0200 (MDT)
From: Gijs Schaftenaar <[email-masked]>
To: [email-masked]
Subject: Re: IRC & Molden

Dear TAE-YUN Park,

Concerning the IRC calculation, try the same calculation with keywords
LARGE and X-PRIO, so that the coordinates of the intermediate steps along the 
reaction coordinate are written to the output file. Then have a look with
molden.

Regards, Gijs

-- 
    +----------------------------+-----------------------------------+
      Gijs Schaftenaar, Drs.     | CAOS/CAMM Center
      Email: [email-masked]  | University of Nijmegen
      URL  : http://www.caos.kun.nl/staff/schaft.html
      Tel. : +31 24 3653369      | Toernooiveld 1
      Fax  : +31 24 3652977      | 6525 ED Nijmegen, The Netherlands
    +-------- CAOS/CAMM is the Dutch National Node in EMBnet --------+

From [email-masked] Jul 27 11:34:27 1996
Date: Wed, 17 Jul 1996 18:16:34 +0200
From: [email-masked]
To: [email-masked]
Subject: IRC in Mopac

I don't know what molden is looking for, but the geometries generated during the
IRC may not be being kept.  First, check the .out file to see whether
intermediate geometries from the IRC run are being preserved.  If they are, then
the problem is probably with molden being able to read the file properly.  If no
intermediate geometries are present, use some variation on the keyword LARGE to
get the coordinates written to the .out file.  Check the documentation for your
version of Mopac; LARGE has changed meanings over the years, and means different
things in different contexts.

sb

From [email-masked] Jul 27 11:34:45 1996
Date: Wed, 17 Jul 96 12:51:20 EDT
From: Dongchul Lim <[email-masked]>
To: Park Tae-Yun <[email-masked]>
Subject: Re: CCL:M:Help!: IRC by mopac

Hello,
I've never used MOLDEN for any purpose, I guess it reads only
the first structure from your output, always giving the initial
TS geometry.
As you may know, an output from IRC calculation contains more
than one geometry, i.e., geometries on the reaction coordinate
>from the TS leading to either the reactants or the product.
Therefore, if a MOPAC job has been terminated normally,
the last structure in the ouput should correspond to the reactants
or the product.
Cut the final Z-matrix (or the Cartesian coordinates) from the output
and view it with a common molecule viewer program.
Good luck!
-Dongchul Lim

From [email-masked] Jul 27 11:34:58 1996
Date: 17 Jul 96 12:53:57 PDT
From: Alan Shusterman <[email-masked]>
To: [email-masked]
Subject: Re: CCL:M:Help!: IRC by mopac

--- You wrote:
I'm searching the structure of the transition state with 
mopac for the reaction type,

    olefin + carbenium ion ---> (TS?) ---> carbenium ion  (1)
--- end of quoted material ---
Dear Dr. Park,
	I believe that you will find it very difficult to get transition states
for the electrophilic additions that you are interested in.  There are two
problems here:
1) the reactions are usually very exothermic
and
2) a transition state probably does not exist in the gas phase

	I have done a few AM1 calculations that illustrate each point (I used
SPARTAN version 4.1).  First, I examined the addition of 2-propyl cation,
Me2CH, to propene, H2C=CHMe, to give 4-methyl-2-pentyl cation, Me2CHCH2CHMe. 
This reaction converts a secondary cation into another secondary cation and
might be expected to be thermoneutral.  It is not.  The reaction is very
exothermic.  The AM1 reaction energy is about -28 kcal/mol for

propene (7) + 2-propyl cation (192) -> product cation (171)

(AM1 heats of formation given in parentheses).  An exothermic reaction is
actually expected in this case partly because a weak CC pi bond is replaced by
a strong CC sigma bond.

	Next, I tried to find a transition state for the addition.  I
constrained the length of the forming CC bond in the product cation to be 1.85
angstroms and optimized the geometry of the constrained product.  The resulting
molecule had an AM1 energy of 182.5 kcal/mol and one large imaginary
vibrational frequency corresponding to stretching of the forming CC bond.  In
other words, the structure and vibration data make this look like a possible
transition state.

	Unfortunately, the energy of this molecule (182) lies in between the
energies of the reactants (199) and product (171).  It does not correspond to
an energy maximum.  Thus, when I tried to use this molecule and its Hessian to
find an AM1 transition state I was unsuccessful.  The energy of the molecule
steadily climbed towards 199 and the molecule dissociated into propene and
2-propyl cation.

	If you think about this type of reaction from a theoretical point of
view, say using the curve-crossing model of Shaik and Pross, it seems to me
that you would also predict that a transition state might not exist in the gas
phase.  So these results could be fairly general.

Alan Shusterman
Department of Chemistry
Reed College
Portland, OR, 97202
USA

From [email-masked] Jul 27 11:35:16 1996
Date: Thu, 18 Jul 96 9:04:33 METDST
From: Jose Ignacio Garcia <[email-masked]>
To: [email-masked]
Subject: IRC by MOPAC

Try to add the keyword LARGE, to your IRC input file. This produces the printing
of the intermediate structures along the IRC path, so you can monitor if the
geometry is changing from the TS to the reactants or products. You can even
create an animation of the reaction with the appropriate software, for instance
chem3D or Ball&Stick. One word of caution, as the name of the keyword indicates,
this can lead to really LARGE output files. You can control the amount of
printing by using LARGE=n. See the MOPAC manual for details!
I hope this helps you.
Regards.

Jose I. Garcia
--
--------------------------------------------------------------------------------
Dr. Jose Ignacio Garcia-Laureiro                     Phone : 34-(9)76-762077
Departamento de Quimica Organica                                      761210
Instituto de Ciencia de Materiales de Aragon         Fax   : 34-(9)76-761159
C.S.I.C.-Universidad de Zaragoza                     e-mail: [email-masked]
E-50009 ZARAGOZA (SPAIN)                                     [email-masked]
                                                             [email-masked]
--------------------------------------------------------------------------------
"And all this science I don't understand it's just my job five days a week..."

                                               ELTON JOHN - Rocket man
--------------------------------------------------------------------------------

From [email-masked] Aug  1 12:46:38 1996
Date: Wed, 31 Jul 1996 13:59:53 BST
From: Jeffrey J Gosper <[email-masked]>
To: "Park, Tae-Yun" <[email-masked]>
Cc: Computational Chemistry List <[email-masked]>
Subject: Re: CCL:M:Help!: IRC by mopac

I have tried the calculation using MOPAC93 and it works perfectly. I used my 
program Re_View to visualize both the negative frequency vibration of the T.S. 
and the final reaction profile (which was automatically generated from the MOPAC 
outputs using another of my programs IRC_CONV).

Here is a cut down version of the final reaction. Its in XYZ format so use 
Re_View to view and analyze it.

19
FINAL HEAT OF FORMATION =  205.8497  kcal/mol
C   -0.11368    0.13893    0.23246     -0.0914
C    1.31951    0.27860    0.55523     0.4318
C    2.16708    1.45389    0.27580     -0.0906
C    2.05634   -1.24415   -2.85502     -0.1026
C    3.31062   -1.56288   -2.50342     -0.1174
C    4.54592   -0.75631   -2.75785     0.0535
H   -0.32582   -0.87269   -0.18628     0.1098
H   -0.50162    0.90644   -0.46723     0.0865
H   -0.69830    0.21046    1.18587     0.1228
H    1.79476   -0.56579    1.07976     0.1117
H    1.21336   -1.90973   -2.67064     0.0392
H    1.78018   -0.33270   -3.38328     0.0466
H    3.49996   -2.51889   -2.00074     0.0590
H    5.14123   -1.21767   -3.57304     0.0315
H    5.18257   -0.72220   -1.84869     -0.0046
H    4.32449    0.29029   -3.05062     -0.0048
H    3.20995    1.15170    0.03046     0.1024
H    2.22609    2.06796    1.21258     0.1257
H    1.77947    2.10888   -0.53157     0.0906
19
FINAL HEAT OF FORMATION =  205.8606  kcal/mol
C   -0.11312    0.13832    0.23139     -0.0915
C    1.32039    0.27732    0.55311     0.4318
C    2.16791    1.45282    0.27432     -0.0906
C    2.05546   -1.24274   -2.85260     -0.1028
C    3.30987   -1.56191   -2.50187     -0.1173
C    4.54527   -0.75572   -2.75708     0.0534
H   -0.32661   -0.87372   -0.18555     0.1097
H   -0.50080    0.90516   -0.46921     0.0866
H   -0.69698    0.21209    1.18511     0.1228
H    1.79587   -0.56769    1.07643     0.1118
H    1.21241   -1.90811   -2.66782     0.0393
H    1.77925   -0.33115   -3.38062     0.0466
H    3.49924   -2.51805   -1.99944     0.0591
H    5.13957   -1.21694   -3.57309     0.0316
H    5.18282   -0.72234   -1.84854     -0.0045
H    4.32398    0.29112   -3.04914     -0.0048
H    3.21109    1.15104    0.02991     0.1023
H    2.22578    2.06701    1.21110     0.1257
H    1.78072    2.10764   -0.53340     0.0907
19
FINAL HEAT OF FORMATION =  205.9797  kcal/mol
C   -0.10741    0.13214    0.22053     -0.0914
C    1.32928    0.26425    0.53135     0.4320
C    2.17616    1.44195    0.25940     -0.0906
C    2.04656   -1.22818   -2.82761     -0.1051
C    3.30234   -1.55213   -2.48615     -0.1160
C    4.53875   -0.74998   -2.74939     0.0529
H   -0.33457   -0.88389   -0.17797     0.1084
H   -0.49265    0.89203   -0.48919     0.0872
H   -0.68302    0.22860    1.17679     0.1232
H    1.80723   -0.58706    1.04181     0.1120
H    1.20293   -1.89134   -2.63888     0.0393
H    1.76981   -0.31485   -3.35339     0.0468
H    3.49190   -2.50956   -1.98633     0.0594
H    5.12282   -1.20992   -3.57362     0.0320
H    5.18486   -0.72385   -1.84793     -0.0037
H    4.31907    0.29925   -3.03435     -0.0048
H    3.22273    1.14445    0.02420     0.1014
H    2.22257    2.05730    1.19630     0.1258
H    1.79314    2.09537   -0.55190     0.0913
19
FINAL HEAT OF FORMATION =  206.1158  kcal/mol
C   -0.10162    0.12576    0.20942     -0.0916
C    1.33826    0.25092    0.50881     0.4321
C    2.18438    1.43105    0.24436     -0.0901
C    2.03763   -1.21295   -2.80166     -0.1075
C    3.29477   -1.54222   -2.47018     -0.1145
C    4.53213   -0.74442   -2.74201     0.0524
H   -0.34248   -0.89378   -0.17027     0.1073
H   -0.48474    0.87835   -0.50912     0.0878
H   -0.66897    0.24517    1.16889     0.1237
H    1.81888   -0.60700    1.00551     0.1122
H    1.19306   -1.87410   -2.60877     0.0393
H    1.76064   -0.29853   -3.32440     0.0470
H    3.48448   -2.50124   -1.97325     0.0597
H    5.10568   -1.20340   -3.57402     0.0324
H    5.18805   -0.72528   -1.84606     -0.0031
H    4.31439    0.30706   -3.02022     -0.0046
H    3.23378    1.13817    0.01834     0.1003
H    2.21926    2.04697    1.18137     0.1255
H    1.80557    2.08327   -0.56999     0.0917
19
FINAL HEAT OF FORMATION =  206.2775  kcal/mol
C   -0.09565    0.11905    0.19801     -0.0912
C    1.34747    0.23711    0.48510     0.4324
C    2.19269    1.41993    0.22896     -0.0904
C    2.02854   -1.19689   -2.77413     -0.1103
C    3.28705   -1.53206   -2.45367     -0.1128
C    4.52544   -0.73897   -2.73465     0.0518
H   -0.35037   -0.90380   -0.16255     0.1057
H   -0.47714    0.86422   -0.52948     0.0884
H   -0.65383    0.26167    1.15995     0.1239
H    1.83092   -0.62771    0.96689     0.1123
H    1.18314   -1.85572   -2.57698     0.0394
H    1.75123   -0.28074   -3.29369     0.0472
H    3.47682   -2.49280   -1.96012     0.0601
H    5.08805   -1.19748   -3.57438     0.0330
H    5.19047   -0.72671   -1.84564     -0.0023
H    4.30995    0.31449   -3.00653     -0.0044
H    3.24494    1.13188    0.01199     0.0994
H    2.21590    2.03590    1.16622     0.1255
H    1.81812    2.07131   -0.58804     0.0925
19
FINAL HEAT OF FORMATION =  206.4661  kcal/mol
C   -0.08962    0.11210    0.18636     -0.0911
C    1.35673    0.22309    0.46062     0.4325
C    2.20093    1.40877    0.21342     -0.0903
C    2.01943   -1.18012   -2.74543     -0.1134
C    3.27928   -1.52177   -2.43692     -0.1107
C    4.51871   -0.73373   -2.72748     0.0510
H   -0.35790   -0.91343   -0.15513     0.1042
H   -0.46990    0.84970   -0.54956     0.0891
H   -0.63820    0.27757    1.15052     0.1242
H    1.84315   -0.64883    0.92669     0.1125
H    1.17300   -1.83674   -2.54394     0.0395
H    1.74198   -0.26239   -3.26118     0.0474
H    3.46907   -2.48464   -1.94713     0.0605
H    5.07052   -1.19258   -3.57517     0.0335
H    5.19263   -0.72805   -1.84580     -0.0014
H    4.30575    0.32159   -2.99368     -0.0042
H    3.25597    1.12562    0.00510     0.0983
H    2.21270    2.02430    1.15130     0.1253
H    1.83048    2.05978   -0.60570     0.0931
19
FINAL HEAT OF FORMATION =  206.6838  kcal/mol
C   -0.08354    0.10490    0.17449     -0.0909
C    1.36600    0.20891    0.43542     0.4326
C    2.20912    1.39759    0.19781     -0.0903
C    2.01035   -1.16273   -2.71547     -0.1167
C    3.27149   -1.51142   -2.41993     -0.1083
C    4.51196   -0.72881   -2.72073     0.0503
H   -0.36494   -0.92276   -0.14838     0.1027
H   -0.46323    0.83517   -0.56943     0.0899
H   -0.62199    0.29239    1.14031     0.1242
H    1.85521   -0.66977    0.88499     0.1126
H    1.16317   -1.81682   -2.50980     0.0396
H    1.73263   -0.24240   -3.22742     0.0476
H    3.46114   -2.47643   -1.93454     0.0609
H    5.05200   -1.18791   -3.57474     0.0341
H    5.19517   -0.72928   -1.84576     -0.0006
H    4.30175    0.32838   -2.98190     -0.0039
H    3.26668    1.11940   -0.00242     0.0974
H    2.20985    2.01189    1.13638     0.1251
H    1.84253    2.04896   -0.62305     0.0938
19
FINAL HEAT OF FORMATION =  206.9437  kcal/mol
C   -0.07724    0.09724    0.16205     -0.0906
C    1.37548    0.19427    0.40888     0.4326
C    2.21742    1.38612    0.18172     -0.0900
C    2.00109   -1.14418   -2.68348     -0.1206
C    3.26349   -1.50076   -2.40232     -0.1055
C    4.50497   -0.72403   -2.71407     0.0495
H   -0.37145   -0.93196   -0.14246     0.1012
H   -0.45693    0.82025   -0.58924     0.0907
H   -0.60505    0.30613    1.12939     0.1241
H    1.86762   -0.69142    0.84115     0.1127
H    1.15318   -1.79568   -2.47366     0.0398
H    1.72335   -0.22135   -3.19081     0.0479
H    3.45288   -2.46830   -1.92200     0.0615
H    5.03327   -1.18445   -3.57490     0.0347
H    5.19741   -0.73037   -1.84639     0.0003
H    4.29785    0.33482   -2.97092     -0.0035
H    3.27754    1.11296   -0.01090     0.0962
H    2.20738    1.99849    1.12149     0.1247
H    1.85453    2.03859   -0.64032     0.0944
19
FINAL HEAT OF FORMATION =  207.2516  kcal/mol
C   -0.07079    0.08920    0.14908     -0.0904
C    1.38507    0.17935    0.38126     0.4324
C    2.22576    1.37450    0.16529     -0.0897
C    1.99184   -1.12461   -2.64967     -0.1248
C    3.25537   -1.48989   -2.38429     -0.1020
C    4.49782   -0.71948   -2.70770     0.0485
H   -0.37728   -0.94105   -0.13793     0.0998
H   -0.45114    0.80535   -0.60867     0.0915
H   -0.58758    0.31818    1.11788     0.1239
H    1.88000   -0.71313    0.79576     0.1128
H    1.14292   -1.77377   -2.43587     0.0400
H    1.71419   -0.19884   -3.15186     0.0482
H    3.44436   -2.46044   -1.90971     0.0621
H    5.01398   -1.18189   -3.57483     0.0354
H    5.19948   -0.73128   -1.84751     0.0014
H    4.29407    0.34082   -2.96105     -0.0030
H    3.28812    1.10644   -0.02039     0.0951
H    2.20546    1.98406    1.10670     0.1240
H    1.86635    2.02876   -0.65707     0.0949
19
FINAL HEAT OF FORMATION =  207.6176  kcal/mol
C   -0.06421    0.08075    0.13560     -0.0898
C    1.39473    0.16417    0.35258     0.4320
C    2.23409    1.36279    0.14858     -0.0893
C    1.98256   -1.10401   -2.61396     -0.1300
C    3.24716   -1.47885   -2.36587     -0.0975
C    4.49052   -0.71522   -2.70169     0.0473
H   -0.38231   -0.94982   -0.13500     0.0981
H   -0.44591    0.79059   -0.62737     0.0922
H   -0.56956    0.32816    1.10586     0.1234
H    1.89233   -0.73482    0.74913     0.1127
H    1.13327   -1.75054   -2.39676     0.0404
H    1.70544   -0.17566   -3.11006     0.0486
H    3.43558   -2.45297   -1.89781     0.0628
H    4.99395   -1.18017   -3.57416     0.0362
H    5.20131   -0.73199   -1.84921     0.0026
H    4.29039    0.34622   -2.95243     -0.0023
H    3.29838    1.09989   -0.03085     0.0938
H    2.20410    1.96839    1.09199     0.1234
H    1.87805    2.01938   -0.67287     0.0953
19
FINAL HEAT OF FORMATION =  208.0457  kcal/mol
C   -0.05750    0.07197    0.12165     -0.0893
C    1.40444    0.14879    0.32286     0.4312
C    2.24238    1.35099    0.13172     -0.0891
C    1.97353   -1.08247   -2.57636     -0.1353
C    3.23891   -1.46774   -2.34716     -0.0924
C    4.48301   -0.71126   -2.69604     0.0458
H   -0.38672   -0.95880   -0.13405     0.0966
H   -0.44151    0.77662   -0.64554     0.0928
H   -0.55098    0.33581    1.09363     0.1228
H    1.90450   -0.75634    0.70185     0.1126
H    1.12297   -1.72726   -2.35625     0.0410
H    1.69679   -0.15009   -3.06645     0.0492
H    3.42643   -2.44550   -1.88666     0.0635
H    4.97397   -1.18006   -3.57422     0.0371
H    5.20300   -0.73247   -1.85133     0.0039
H    4.28671    0.35109   -2.94524     -0.0015
H    3.30865    1.09331   -0.04225     0.0926
H    2.20321    1.95171    1.07801     0.1226
H    1.88909    2.01141   -0.68864     0.0958
19
FINAL HEAT OF FORMATION =  208.5647  kcal/mol
C   -0.05055    0.06264    0.10687     -0.0884
C    1.41446    0.13280    0.29127     0.4297
C    2.25073    1.33893    0.11434     -0.0883
C    1.96444   -1.05942   -2.53586     -0.1415
C    3.23045   -1.45631   -2.32775     -0.0858
C    4.47516   -0.70762   -2.69071     0.0442
H   -0.39053   -0.96758   -0.13507     0.0950
H   -0.43775    0.76296   -0.66299     0.0932
H   -0.53128    0.34111    1.08109     0.1218
H    1.91669   -0.77798    0.65301     0.1123
H    1.11297   -1.70264   -2.31393     0.0418
H    1.68856   -0.12296   -3.01914     0.0498
H    3.41675   -2.43839   -1.87595     0.0645
H    4.95293   -1.18110   -3.57390     0.0381
H    5.20440   -0.73277   -1.85421     0.0055
H    4.28289    0.35572   -2.93950     -0.0004
H    3.31890    1.08682   -0.05472     0.0911
H    2.20256    1.93317    1.06408     0.1216
H    1.90012    2.00403   -0.70362     0.0959
19
FINAL HEAT OF FORMATION =  209.174  kcal/mol
C   -0.04353    0.05308    0.09166     -0.0871
C    1.42456    0.11652    0.25834     0.4272
C    2.25888    1.32697    0.09691     -0.0871
C    1.95560   -1.03539   -2.49329     -0.1488
C    3.22200   -1.44490   -2.30819     -0.0772
C    4.46713   -0.70435   -2.68586     0.0422
H   -0.39396   -0.97620   -0.13812     0.0931
H   -0.43488    0.75032   -0.67925     0.0933
H   -0.51061    0.34390    1.06879     0.1204
H    1.92862   -0.79924    0.60433     0.1118
H    1.10340   -1.67768   -2.27112     0.0430
H    1.68107   -0.09499   -2.96934     0.0508
H    3.40667   -2.43171   -1.86622     0.0656
H    4.93149   -1.18343   -3.57346     0.0394
H    5.20550   -0.73289   -1.85771     0.0073
H    4.27903    0.35947   -2.93532     0.0009
H    3.32869    1.08087   -0.06767     0.0893
H    2.20183    1.91321    1.05095     0.1201
H    1.91076    1.99767   -0.71742     0.0957
19
FINAL HEAT OF FORMATION =  209.8834  kcal/mol
C   -0.03645    0.04340    0.07608     -0.0855
C    1.43485    0.09981    0.22379     0.4233
C    2.26669    1.31514    0.07957     -0.0854
C    1.94705   -1.01044   -2.44850     -0.1566
C    3.21362   -1.43349   -2.28856     -0.0664
C    4.45891   -0.70149   -2.68155     0.0396
H   -0.39719   -0.98420   -0.14290     0.0912
H   -0.43287    0.73867   -0.69392     0.0930
H   -0.48853    0.34435    1.05693     0.1186
H    1.94014   -0.81982    0.55636     0.1110
H    1.09431   -1.65275   -2.22830     0.0447
H    1.67425   -0.06574   -2.91763     0.0521
H    3.39619   -2.42574   -1.85750     0.0669
H    4.90962   -1.18697   -3.57273     0.0409
H    5.20643   -0.73287   -1.86165     0.0095
H    4.27507    0.36259   -2.93276     0.0026
H    3.33854    1.07564   -0.08081     0.0872
H    2.20048    1.89159    1.03874     0.1182
H    1.92086    1.99272   -0.73026     0.0951
19
FINAL HEAT OF FORMATION =  210.6942  kcal/mol
C   -0.02932    0.03378    0.06031     -0.0832
C    1.44539    0.08255    0.18728     0.4174
C    2.27401    1.30358    0.06247     -0.0832
C    1.93880   -0.98463   -2.40148     -0.1652
C    3.20538   -1.42220   -2.26907     -0.0527
C    4.45059   -0.69904   -2.67774     0.0364
H   -0.40071   -0.99167   -0.14904     0.0888
H   -0.43192    0.72848   -0.70700     0.0921
H   -0.46462    0.34286    1.04595     0.1161
H    1.95129   -0.83980    0.51015     0.1098
H    1.08573   -1.62839   -2.18616     0.0471
H    1.66828   -0.03607   -2.86442     0.0539
H    3.38525   -2.42027   -1.85014     0.0684
H    4.88764   -1.19179   -3.57192     0.0427
H    5.20698   -0.73283   -1.86615     0.0122
H    4.27106    0.36499   -2.93175     0.0048
H    3.34785    1.07168   -0.09352     0.0847
H    2.19788    1.86815    1.02766     0.1159
H    1.93053    1.98905   -0.74160     0.0939
19
FINAL HEAT OF FORMATION =  211.5998  kcal/mol
C   -0.02211    0.02440    0.04449     -0.0797
C    1.45638    0.06438    0.14795     0.4085
C    2.28069    1.29232    0.04570     -0.0800
C    1.93074   -0.95787   -2.35168     -0.1752
C    3.19730   -1.41097   -2.24979     -0.0343
C    4.44218   -0.69697   -2.67439     0.0321
H   -0.40491   -0.99829   -0.15601     0.0859
H   -0.43207    0.71978   -0.71816     0.0902
H   -0.43805    0.33982    1.03604     0.1129
H    1.96201   -0.85909    0.46670     0.1079
H    1.07777   -1.60499   -2.14524     0.0506
H    1.66305   -0.00640   -2.81025     0.0566
H    3.37381   -2.41548   -1.84423     0.0701
H    4.86565   -1.19776   -3.57087     0.0452
H    5.20714   -0.73292   -1.87103     0.0157
H    4.26709    0.36668   -2.93211     0.0076
H    3.35683    1.06932   -0.10527     0.0813
H    2.19323    1.84247    1.01784     0.1128
H    1.93971    1.98689   -0.75142     0.0919
19
FINAL HEAT OF FORMATION =  212.5697  kcal/mol
C   -0.01474    0.01536    0.02869     -0.0748
C    1.46819    0.04467    0.10423     0.3945
C    2.28656    1.28135    0.02929     -0.0754
C    1.92261   -0.92978   -2.29785     -0.1867
C    3.18939   -1.39976   -2.23073     -0.0086
C    4.43372   -0.69529   -2.67147     0.0263
H   -0.41017   -1.00370   -0.16329     0.0820
H   -0.43339    0.71270   -0.72701     0.0871
H   -0.40776    0.33550    1.02754     0.1084
H    1.97217   -0.87753    0.42733     0.1048
H    1.07033   -1.58310   -2.10606     0.0555
H    1.65823    0.02346   -2.75603     0.0604
H    3.36162   -2.41110   -1.84013     0.0724
H    4.84383   -1.20492   -3.56956     0.0484
H    5.20700   -0.73335   -1.87595     0.0203
H    4.26324    0.36796   -2.93377     0.0115
H    3.36527    1.06900   -0.11547     0.0766
H    2.18568    1.81387    1.00933     0.1086
H    1.94854    1.98629   -0.75947     0.0886
19
FINAL HEAT OF FORMATION =  213.4577  kcal/mol
C   -0.00736    0.00720    0.01365     -0.0676
C    1.48085    0.02338    0.05552     0.3725
C    2.29125    1.27103    0.01385     -0.0686
C    1.91426   -0.90075   -2.24021     -0.2001
C    3.18195   -1.38890   -2.21259     0.0286
C    4.42555   -0.69405   -2.66897     0.0179
H   -0.41667   -1.00760   -0.17068     0.0764
H   -0.43570    0.70773   -0.73221     0.0820
H   -0.37378    0.32962    1.02079     0.1021
H    1.98124   -0.89416    0.39541     0.0999
H    1.06389   -1.56376   -2.07099     0.0625
H    1.65386    0.05156   -2.70475     0.0661
H    3.34892   -2.40747   -1.83832     0.0752
H    4.82328   -1.21288   -3.56772     0.0531
H    5.20631   -0.73434   -1.88054     0.0268
H    4.25978    0.36905   -2.93652     0.0170
H    3.37276    1.07095   -0.12335     0.0700
H    2.17492    1.78278    1.00251     0.1028
H    1.95679    1.98716   -0.76497     0.0834
19
FINAL HEAT OF FORMATION =  213.919  kcal/mol
C        0.0000    0.0000    0.000      -0.0585
C        1.4947    0.0000    0.000      0.3438
C        2.2943    1.2616    0.000      -0.0604
C        1.9052   -0.8704   -2.177      -0.2127
C        3.1752   -1.3787   -2.196      0.0740
C        4.4179   -0.6932   -2.666      0.0077
H       -0.4243   -1.0086   -0.179      0.0698
H       -0.4388    0.7078   -0.733      0.0753
H       -0.3361    0.3208    1.016      0.0949
H        1.9886   -0.9070    0.375      0.0930
H        1.0586   -1.5482   -2.041      0.0704
H        1.6495    0.0753   -2.659      0.0729
H        3.3365   -2.4049   -1.838      0.0784
H        4.8062   -1.2212   -3.565      0.0586
H        5.2045   -0.7363   -1.884      0.0346
H        4.2573    0.3684   -2.939      0.0234
H        3.3791    1.0750   -0.128      0.0618
H        2.1614    1.7495    0.996      0.0963
H        1.9637    1.9904   -0.768      0.0768
19
FINAL HEAT OF FORMATION =  213.9187  kcal/mol
C    0.00084   -0.00072   -0.00149      -0.0545
C    1.49628   -0.00272   -0.00650      0.3300
C    2.29465    1.26057   -0.00148      -0.0565
C    1.90412   -0.86695   -2.17023      -0.2172
C    3.17451   -1.37755   -2.19434      0.0947
C    4.41707   -0.69306   -2.66675      0.0030
H   -0.42514   -1.00886   -0.17971      0.0667
H   -0.43915    0.70707   -0.73357      0.0724
H   -0.33200    0.32067    1.01622      0.0916
H    1.98921   -0.90826    0.37300      0.0897
H    1.05802   -1.54662   -2.03886      0.0738
H    1.64915    0.07768   -2.65519      0.0757
H    3.33491   -2.40470   -1.83873      0.0798
H    4.80406   -1.22205   -3.56496      0.0611
H    5.20427   -0.73657   -1.88453      0.0382
H    4.25701    0.36853   -2.93962      0.0264
H    3.37967    1.07544   -0.12896      0.0581
H    2.15966    1.74580    0.99647      0.0933
H    1.96452    1.99069   -0.76890      0.0738
19
FINAL HEAT OF FORMATION =  212.791  kcal/mol
C    0.00925   -0.00725   -0.01501     -0.0391
C    1.51308   -0.03166   -0.07746     0.2757
C    2.29729    1.24994   -0.01478     -0.0423
C    1.89202   -0.83110   -2.09438     -0.2280
C    3.16846   -1.36618   -2.17544     0.1719
C    4.40865   -0.69214   -2.66535     -0.0147
H   -0.43237   -1.01136   -0.17433     0.0551
H   -0.44308    0.69750   -0.74151     0.0614
H   -0.28994    0.32446    1.00749     0.0799
H    1.99316   -0.91715    0.36301     0.0764
H    1.05390   -1.53339   -2.01815     0.0846
H    1.64571    0.09861   -2.61682     0.0851
H    3.31935   -2.40268   -1.84079     0.0848
H    4.78370   -1.23083   -3.56387     0.0707
H    5.20337   -0.74034   -1.88994     0.0519
H    4.25454    0.36891   -2.94277     0.0373
H    3.38571    1.07966   -0.13054     0.0440
H    2.14192    1.70744    0.99099     0.0828
H    1.97292    1.99362   -0.77055     0.0625
19
FINAL HEAT OF FORMATION =  207.0955  kcal/mol
C    0.01945   -0.01307   -0.02768     -0.0148
C    1.53358   -0.06714   -0.16855     0.1814
C    2.29773    1.23843   -0.02738     -0.0199
C    1.87549   -0.78773   -1.99981     -0.2239
C    3.16406   -1.35469   -2.15594     0.2897
C    4.39954   -0.69170   -2.66456     -0.0430
H   -0.43940   -1.01152   -0.17126     0.0376
H   -0.44698    0.69273   -0.74327     0.0444
H   -0.24107    0.32366    1.00043     0.0627
H    1.99251   -0.91620    0.36493     0.0547
H    1.05414   -1.52236   -2.00843     0.0945
H    1.64344    0.11216   -2.58784     0.0940
H    3.30119   -2.40302   -1.84920     0.0924
H    4.76755   -1.24016   -3.56162     0.0858
H    5.20073   -0.74596   -1.89357     0.0748
H    4.25275    0.36929   -2.94585     0.0544
H    3.38994    1.08444   -0.13011     0.0220
H    2.12089    1.66402    0.98552     0.0675
H    1.98020    1.99772   -0.76948     0.0455
19
FINAL HEAT OF FORMATION =  196.411  kcal/mol
C    0.03167   -0.01815   -0.03950     0.0096
C    1.55383   -0.10189   -0.26170     0.0739
C    2.29627    1.22557   -0.03929     0.0023
C    1.85717   -0.74368   -1.90383     -0.1813
C    3.16188   -1.34334   -2.13544     0.3892
C    4.38959   -0.69173   -2.66447     -0.0697
H   -0.44384   -1.01094   -0.16756     0.0218
H   -0.44987    0.69023   -0.74202     0.0292
H   -0.19002    0.32171    0.99374     0.0474
H    1.98810   -0.90700    0.36594     0.0352
H    1.06081   -1.51036   -2.00680     0.0936
H    1.64439    0.11734   -2.56680     0.0935
H    3.27969   -2.40500   -1.86474     0.0997
H    4.75530   -1.24879   -3.55878     0.1002
H    5.19665   -0.75217   -1.89586     0.0990
H    4.25119    0.36991   -2.94823     0.0708
H    3.39237    1.08752   -0.12854     0.0012
H    2.09882    1.61880    0.97986     0.0541
H    1.98554    2.00164   -0.76633     0.0304
19
FINAL HEAT OF FORMATION =  189.1178  kcal/mol
C    0.04786   -0.02424   -0.05397     0.0247
C    1.57054   -0.12792   -0.33331     -0.0033
C    2.29453    1.20931   -0.05387     0.0149
C    1.84296   -0.70641   -1.82982     -0.1271
C    3.15845   -1.32922   -2.10915     0.4288
C    4.37648   -0.69166   -2.66350     -0.0835
H   -0.44336   -1.01147   -0.16496     0.0146
H   -0.44957    0.68839   -0.74070     0.0223
H   -0.13282    0.31773    0.98521     0.0389
H    1.98596   -0.90088    0.35626     0.0284
H    1.06891   -1.49342   -2.00278     0.0874
H    1.64814    0.12516   -2.54497     0.0884
H    3.25266   -2.40296   -1.87795     0.1036
H    4.73683   -1.25890   -3.55447     0.1078
H    5.19101   -0.75643   -1.89947     0.1127
H    4.24726    0.37036   -2.95088     0.0798
H    3.39407    1.08712   -0.12855     -0.0091
H    2.07627    1.56771    0.97251     0.0467
H    1.98882    2.00377   -0.76276     0.0239
19
FINAL HEAT OF FORMATION =  187.9513  kcal/mol
C    0.06289   -0.03394   -0.06817     0.0265
C    1.58069   -0.14003   -0.35273     -0.0219
C    2.30088    1.19438   -0.06778     0.0156
C    1.83554   -0.68479   -1.81871     -0.1154
C    3.15209   -1.31442   -2.07491     0.4331
C    4.35847   -0.68943   -2.65826     -0.0870
H   -0.43311   -1.01936   -0.17466     0.0141
H   -0.43915    0.68126   -0.74893     0.0221
H   -0.10472    0.30746    0.97342     0.0369
H    1.99254   -0.90931    0.34593     0.0292
H    1.06411   -1.47039   -2.02006     0.0889
H    1.65439    0.14767   -2.53813     0.0874
H    3.24344   -2.38314   -1.82058     0.1049
H    4.69370   -1.27229   -3.55003     0.1107
H    5.19140   -0.75175   -1.91406     0.1142
H    4.23124    0.36978   -2.95694     0.0816
H    3.40120    1.07901   -0.14319     -0.0104
H    2.08065    1.53758    0.96342     0.0452
H    1.99165    1.99682   -0.76612     0.0242
19
FINAL HEAT OF FORMATION =  187.5991  kcal/mol
C    0.06602   -0.04322   -0.07417     0.0270
C    1.58213   -0.14433   -0.35928     -0.0265
C    2.31222    1.18433   -0.07322     0.0154
C    1.83088   -0.67092   -1.83024     -0.1142
C    3.15186   -1.30311   -2.04216     0.4322
C    4.34575   -0.68943   -2.65926     -0.0879
H   -0.42605   -1.03040   -0.18401     0.0140
H   -0.43804    0.67206   -0.75340     0.0223
H   -0.10324    0.29484    0.96815     0.0370
H    1.99346   -0.91845    0.33475     0.0288
H    1.05916   -1.45132   -2.05022     0.0930
H    1.66297    0.16612   -2.54620     0.0863
H    3.25911   -2.35060   -1.71683     0.1062
H    4.65047   -1.28675   -3.55344     0.1133
H    5.20090   -0.74479   -1.94147     0.1122
H    4.21281    0.36526   -2.97165     0.0817
H    3.41124    1.06382   -0.16038     -0.0112
H    2.10427    1.52261    0.96200     0.0455
H    2.00032    1.99243   -0.76384     0.0249
19
FINAL HEAT OF FORMATION =  187.4593  kcal/mol
C    0.06154   -0.04574   -0.07957     0.0277
C    1.57751   -0.14582   -0.36196     -0.0295
C    2.31589    1.17673   -0.06888     0.0154
C    1.83330   -0.66242   -1.83389     -0.1131
C    3.15989   -1.29102   -2.01663     0.4315
C    4.34043   -0.69569   -2.67498     -0.0881
H   -0.42929   -1.03304   -0.19436     0.0139
H   -0.44177    0.67170   -0.75697     0.0225
H   -0.10964    0.28818    0.96375     0.0369
H    1.98365   -0.92447    0.33064     0.0283
H    1.06730   -1.44562   -2.06523     0.0961
H    1.67034    0.17418   -2.55056     0.0854
H    3.28311   -2.31608   -1.63124     0.1066
H    4.61227   -1.31278   -3.56711     0.1150
H    5.21738   -0.74262   -1.98441     0.1105
H    4.20343    0.35302   -3.00556     0.0820
H    3.41376    1.05137   -0.16491     -0.0122
H    2.11698    1.50661    0.97073     0.0455
H    2.00359    1.99250   -0.75017     0.0255
19
FINAL HEAT OF FORMATION =  187.4407  kcal/mol
C    0.06025   -0.04542   -0.08104     0.0278
C    1.57648   -0.14597   -0.36163     -0.0298
C    2.31562    1.17580   -0.06697     0.0155
C    1.83454   -0.66155   -1.83333     -0.1129
C    3.16201   -1.28915   -2.01310     0.4315
C    4.33986   -0.69727   -2.67927     -0.0881
H   -0.43080   -1.03247   -0.19715     0.0138
H   -0.44198    0.67268   -0.75854     0.0225
H   -0.11204    0.28783    0.96231     0.0369
H    1.98115   -0.92519    0.33119     0.0283
H    1.06993   -1.44585   -2.06597     0.0966
H    1.67162    0.17468   -2.55034     0.0852
H    3.28808   -2.31052   -1.61895     0.1067
H    4.60611   -1.31811   -3.57058     0.1152
H    5.22052   -0.74237   -1.99343     0.1102
H    4.20196    0.35023   -3.01333     0.0820
H    3.41339    1.05004   -0.16385     -0.0123
H    2.11745    1.50422    0.97324     0.0455
H    2.00338    1.99272   -0.74690     0.0256

/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\
 Dr. Jeff Gosper                                         
 Dept. of Chemistry		                        
 BRUNEL University                                     
 Uxbridge Middx UB8 3PH, UK                            
 voice:  01895 274000 x2187                            
 facsim: 01895 256844                                  
 internet/email/work:   [email-masked]     
 internet/WWW: http://http1.brunel.ac.uk:8080/~castjjg 
Re_View's Home page (A molecular display/animation/analysis program):
   http://http1.brunel.ac.uk:8080/depts/chem/ch241s/re_view/re_view.htm
\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/

From [email-masked] Aug  1 12:47:05 1996
Date: Wed, 31 Jul 1996 17:22:16 BST
From: "C.M.Windsor" <[email-masked]>
To: [email-masked]
Subject: CCL:M:Help!: IRC by MOPAC

Tae-Yun,
    I am also using molden to visualise IRC outputs and I think you 
are missing a point on how to use the program.

When Molden reads an IRC file it displays the first structure it 
comes across in the .out file which will be the structure you 
inputted.  If you then want to see the structures resulting from the 
calculation you use the movie button to run through them all at once, 
the next button to move through them one at a time, or the Geom. 
Convergance button to view the P.E. surface stepped along during the 
IRC and select the structures of interest.  These structure will be 
different to the starting structure if the steps taken along the 
reaction coordinate are large enough or there are many steps.
The Geom. Convergance screen is helpful in checking that your TS does 
infact connect the products/reactants.If you then want to save a single
 structure you can view it using one of the methods above and use the
 Z-matrix facility to write the Z-matrix being viewed to a separate file.

I hope that I have been of some help.
Carl
--------------------------------------------------------------
    Brought to you by the letters Q & S and the number 7
--------------------------------------------------------------
 From Carl Mark Windsor University of Manchester Institute
 of Science and Technology. (U.M.I.S.T.) Chemistry Department.
--------------------------------------------------------------

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             Web: http://www.ccl.net/chemistry.html 

(Concluding remarks for part V)

Concerning my question in part V, the problem was solved by the following
steps:

   1.  Use LARGE keyword to get the intermediate structure.
   2.  Get the final Z-mat structure in the *.out file. 
   3.  Edit the final Z-mat with any graphical viewer.