From owner-chemistry@ccl.net Tue Jun 30 00:18:01 2015 From: "Salter-Duke, Brian James - brian.james.duke*gmail.com" To: CCL Subject: CCL: Linnett'd non-paired spatial orbital (NPSO) method Message-Id: <-51484-150629224724-8123-lomUNa5SpcVjqW+miZTAKg^server.ccl.net> X-Original-From: "Salter-Duke, Brian James -" Content-Disposition: inline Content-Type: text/plain; charset=us-ascii Date: Tue, 30 Jun 2015 12:47:12 +1000 MIME-Version: 1.0 Sent to CCL by: "Salter-Duke, Brian James -" [brian.james.duke%gmail.com] A long time ago from 1960 to 1964 I was in Jack Linnett's group in Oxford and I participated in a minor way in developing his non-paired spatial orbital (NPSO) method which was a computational extension of his double-quartet theory of bonding. I co-authored one out of many papers that were published in that period and went on over the next decade or so to publish a few more. I even produced a bibliography of all papers that made use of NPSO and kept it up until about 20 years ago. Recently in my retired years I have been wondering whether NPSO can be modified to meet the standards of modern computational quantum chemistry. In a sense it is a form of valence bond (VB) theory and modern VB programs can be used. I will not bore people with my ideas as it is quite possible that none of the readers of the CCL know anything of NPSO. However if that is not the case, I would like to hear from you. If during the last few years or even decades you have thought about NPSO and how it might be usefull today, please get in touch with me. I would like to discuss issues with you privately, and maybe even collaborate. If anything usefull comes out of it, we can report to the CCL. Brian Duke -- Brian Salter-Duke (Brian Duke) Brian.Salter-Duke+/-monash.edu Adjunct Associate Professor Monash Institute of Pharmaceutical Sciences Monash University Parkville Campus, VIC 3052, Australia From owner-chemistry@ccl.net Tue Jun 30 00:52:01 2015 From: "Kaci Tiziouzou kaci.tiziouzou###gmail.com" To: CCL Subject: CCL: Molecules for electron transfer Message-Id: <-51485-150629231105-10009-Uc3SV6Ky311L5FRce+lt5A a server.ccl.net> X-Original-From: Kaci Tiziouzou Content-Type: multipart/alternative; boundary=001a11c23d9c42ac2f0519b38e7b Date: Mon, 29 Jun 2015 21:11:00 -0600 MIME-Version: 1.0 Sent to CCL by: Kaci Tiziouzou [kaci.tiziouzou-*-gmail.com] --001a11c23d9c42ac2f0519b38e7b Content-Type: text/plain; charset=UTF-8 Hi all, I am trying to run a small project for an undergrad student (2 months) to investigate the impact of symmetry on electron transport. Would anyone know suggest a few simple molecules (or a reference) that could be used for this exercise. Again, the idea is to allow the student to have something fairly interesting but not complicated!! Cheers all Kaci --001a11c23d9c42ac2f0519b38e7b Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Hi all,

I am trying to run a small proj= ect for an undergrad student (2 months) to investigate the impact of symmet= ry on electron transport.=C2=A0

Would anyone know = suggest a few simple molecules (or a reference) that could be used for this= exercise. Again, the idea is to allow the student to have something fairly= interesting but not complicated!!=C2=A0

Cheers al= l

Kaci
--001a11c23d9c42ac2f0519b38e7b-- From owner-chemistry@ccl.net Tue Jun 30 03:27:00 2015 From: "Marcel Swart marcel.swart- -icrea.cat" To: CCL Subject: CCL: About the calculation of Electrostatic interaction between two fragment in the TS Message-Id: <-51486-150630020850-29641-WCu6x8M5IuXGs45+uZ/D9A=server.ccl.net> X-Original-From: Marcel Swart Content-Type: multipart/alternative; boundary="Apple-Mail=_C1944CC6-B727-451B-898F-4DE49535AC7D" Date: Tue, 30 Jun 2015 08:08:39 +0200 Mime-Version: 1.0 (Mac OS X Mail 8.2 \(2098\)) Sent to CCL by: Marcel Swart [marcel.swart _ icrea.cat] --Apple-Mail=_C1944CC6-B727-451B-898F-4DE49535AC7D Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=utf-8 Dear Debasish, Yes, you can use EDA also on open-shell systems. See e.g. M. Swart "Metal-ligand bonding in metallocenes: differentiation between spin = state, electrostatic and covalent bonding" Inorg. Chim. Acta 2007, 360, 179-189 http://dx.doi.org/10.1016/j.ica.2006.07.073 M. Swart "Accurate spin-state energies for iron complexes" J. Chem. Theory Comput. 2008, 4, 2057-2066 http://dx.doi.org/10.1021/ct800277a A.C. Castro, M.P. Johansson, G. Merino and M. Swart "Chemical bonding in supermolecular flowers" Phys. Chem. Chem. Phys. 2012, 14, 14905-14910 http://dx.doi.org/10.1039/c2cp42045g Marcel > On 29 Jun 2015, at 11:14, Debasish Mandal debu1500[#]gmail.com = wrote: >=20 > Hi, > Thank you very much for your reply. I have read few papers = about Energy decomposition analysis and all of them are performed on = closed shell system. could you please let me know EDA is reliable for = open system also? >=20 > Is there any way to calculate only the Coulomb interactions between = the two fragments? Please let me know if there is any program for this = calculations?=20 >=20 > I look forward to your kind reply. >=20 > Thanks & Regards >=20 > Debasish =20 >=20 > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D > Debasish Mandal > Post Doctoral Research Fellow > C/o- Prof. Sason Shaik > Institute of Chemistry > The Hebrew University of Jerusalem, > Givat Ram Campus, > Jerusalem, Israel > E-mail: debu1500:_:gmail.com > Mob.No-09674211360 >=20 >=20 > =E2=80=9CI=E2=80=99m thankful to all those who said =E2=80=98NO=E2=80=99= to me it's because of them, I did it=20 >=20 > myself=E2=80=9D Einstein >=20 >=20 >=20 > On Sun, Jun 28, 2015 at 10:14 PM, Fedor Goumans goumans[#]scm.com = > wrote: > Dear Debasish, >=20 > What you are looking for is simply applying the energy decomposition = analysis to the transition state, the so-called activation strain model = by Bickelhaupt: http://dx.doi.org/10.1039/B926828F = (and numerous other papers by him = and co-workers where this principle is applied).=20 >=20 > Hope this helps, > Best wishes, > Fedor >=20 > On 6/27/2015 10:43 PM, Debasish Mandal debu1500=3Dgmail.com = wrote: >> Dear CCL users, >> Could anybody please let me know if = there is a way to calculate the Electrostatic interaction energy between = the two fragment in the TS? >> =20 >> If I split the TS into two fragments as frag1 and frag 2 and = calculated single point energies and then 'Energy of TS (opt) - (SP of = frag1 + SP of frag2) ' probably gives the interaction energy which are = the sum of DEpauli (Pauli repulsion), DEes (electrostatic), DEpol = (polarization) etc. But I need those interactions separately. >>=20 >>=20 >> I look forward for your kind response. >>=20 >> Thanks & Regards >>=20 >> Debasish >>=20 >> =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D >> Debasish Mandal >> Post Doctoral Research Fellow >> C/o- Prof. Sason Shaik >> Institute of Chemistry >> The Hebrew University of Jerusalem, >> Givat Ram Campus, >> Jerusalem, Israel >> E-mail: debu1500 : gmail.com >> Mob.No-09674211360 >> =20 >>=20 >> =E2=80=9CI=E2=80=99m thankful to all those who said =E2=80=98NO=E2=80=99= to me it's because of them, I did it=20 >>=20 >> myself=E2=80=9D Einstein >>=20 >>=20 >=20 > --=20 > Dr. T. P. M. (Fedor) Goumans > Business Developer > Scientific Computing & Modelling NV (SCM) > Vrije Universiteit, FEW, Theoretical Chemistry > De Boelelaan 1083 > 1081 HV Amsterdam, The Netherlands > T +31 20 598 7625 > https://www.scm.com > https://twitter.com/SCM_Amsterdam =20= >=20 __________________________________________ Prof. Marcel Swart ICREA Research Professor at Inst. Comput. Chem. Catal. (IQCC) Univ. Girona (Spain) Member of Young Academy of Europe www.yacadeuro.org Chair of COST Action CM1305 (ECOSTBio) www.ecostbio.eu Organizer Girona Seminar 2016 www.gironaseminar.com Web http://www.marcelswart.eu vCard addressbook://www.marcelswart.eu/MSwart.vcf --Apple-Mail=_C1944CC6-B727-451B-898F-4DE49535AC7D Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=utf-8 Dear Debasish,

Yes, you can use EDA also on open-shell systems.
See e.g.

M. Swart
"Metal-ligand bonding in metallocenes: = differentiation between spin state, electrostatic and covalent = bonding"
Inorg. Chim. Acta 2007, 360, = 179-189
http://dx.doi.org/10.1016/j.ica.2006.07.073

M. Swart
"Accurate spin-state energies for iron complexes"
J. Chem. Theory Comput. 2008, 4, = 2057-2066
http://dx.doi.org/10.1021/ct800277a

A.C. Castro, M.P. = Johansson, G. Merino and M. Swart
"Chemical bonding in = supermolecular flowers"
Phys. Chem. Chem. = Phys. 2012, 14, 14905-14910
http://dx.doi.org/10.1039/c2cp42045g

Marcel

On 29 Jun 2015, at 11:14, Debasish Mandal debu1500[#]gmail.com <owner-chemistry(~)ccl.net> wrote:

Hi,
      =   Thank you very much for your reply.  I have read few papers = about Energy decomposition analysis and all of them are performed on = closed shell system. could you please let me know EDA is reliable for = open system also?

Is there any way to = calculate only the Coulomb interactions between the two fragments? = Please let me know if there is any program for this = calculations? 

I look forward to = your kind reply.

Thanks & = Regards

Debasish =  

=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
Debasish Mandal
Post Doctoral Research = Fellow
C/o- Prof. Sason Shaik
Institute of Chemistry
The = Hebrew University of Jerusalem,
Givat Ram Campus,
Jerusalem, Israel
E-mail: debu1500:_:gmail.com
Mob.No-09674211360


=E2=80=9CI=E2=80=99m =
thankful to all those who said =E2=80=98NO=E2=80=99 to me it's because =
of them, I did it 
myself=E2=80=9D =
Einstein


On Sun, Jun 28, 2015 at 10:14 = PM, Fedor Goumans goumans[#]scm.com <owner-chemistry:_:ccl.net> wrote:
=20 =20 =20
Dear Debasish,

What you are looking for is simply applying the energy decomposition analysis to the transition state, the so-called activation strain model by Bickelhaupt: http://dx.doi.org/10.1039/B926828F (and numerous other papers by him and co-workers where this principle is applied).

Hope this helps,
Best wishes,
Fedor

On 6/27/2015 10:43 PM, Debasish Mandal debu1500=3Dgmail.com wrote:
Dear CCL users,
        =                     =   Could anybody please let me know if there is a way to calculate the Electrostatic interaction energy between the two fragment in the TS?
 
If I split the TS into two fragments as frag1 and frag 2 and = calculated single point energies and then 'Energy of TS (opt) - (SP of frag1 + SP of frag2) ' probably gives the interaction energy which are the sum = of DEpauli (Pauli repulsion), DEes (electrostatic), DEpol (polarization) etc. But I need those interactions separately.


I look forward for your kind response.

Thanks & Regards

Debasish

=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
Debasish Mandal
Post Doctoral Research Fellow
C/o- Prof. Sason Shaik
Institute of Chemistry
The Hebrew University of Jerusalem,
Givat Ram Campus,
Jerusalem, Israel
E-mail: debu1500 : gmail.com
Mob.No-09674211360
 




=E2=80=9CI=E2=80=99m =
thankful to all those who said =E2=80=98NO=E2=80=99 to me it's because =
of them, I did it 
myself=E2=80=9D =
Einstein


--=20
Dr. T. P. M. (Fedor) Goumans
Business Developer
Scientific Computing & Modelling NV (SCM)
Vrije Universiteit, FEW, Theoretical Chemistry
De Boelelaan 1083
1081 HV Amsterdam, The Netherlands
T +31 20 598 7625
https://www.scm.com
https://twitter.com/SCM_Amsterdam



__________________________________________
Prof. Marcel Swart

ICREA = Research Professor at
Inst. Comput. Chem. Catal. (IQCC)
Univ. Girona (Spain)

Member of = Young Academy of Europe
Chair of = COST Action CM1305 (ECOSTBio)
www.ecostbio.eu
Organizer Girona Seminar 2016
www.gironaseminar.com

Web
http://www.marcelswart.eu
vCard
addressbook://www.marcelswart.eu/MSwart.vcf

= --Apple-Mail=_C1944CC6-B727-451B-898F-4DE49535AC7D-- From owner-chemistry@ccl.net Tue Jun 30 04:02:00 2015 From: "Josh BERRYMAN Josh.Berryman]=[uni.lu" To: CCL Subject: CCL: Entropy & Water Message-Id: <-51487-150630025354-24592-cIJXanajna8XTEPZRTYTjQ^^^server.ccl.net> X-Original-From: Josh BERRYMAN Content-Language: en-JM Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Tue, 30 Jun 2015 06:53:48 +0000 MIME-Version: 1.0 Sent to CCL by: Josh BERRYMAN [Josh.Berryman|uni.lu] Short answer: yes its complicated. Long answer: If by theory you really mean *theory* then Richard Henchman has sketched out an approach where you can add vibrational, libational, rotational, translational and exchange entropies, sorry I'm afraid I can't pick just one paper of his to sum it up: http://www.manchester.ac.uk/research/henchman/publications If you need an efficient numerical way to get to the entropy from a short simulation, then Lin, Blanco & Goddard's free energy method for liquids is surprisingly accurate for an approach which only looks at velocity information, its quite clever IMHO: http://dx.doi.org/10.1063/1.1624057 . The idea here is to look at the velocity ACF for signals of oscillatory motion and treat this as SHM, with the remainder covered by a fit to the Enskog result for a hard-sphere fluid. You would have to step things up a bit to include rotational degrees of freedom but I don't think that's an obstacle in principle. Another "easy" way to get a liquid-state free energy is by classical DFT, this is a strong approach which does not have a huge computational cost however it helps if you genuinely understand the method (I don't) in order to avoid certain pitfalls. Apparently things can fall down for high concentrations of solute or ions, as an example. Have a look at the 3D-RISM section of the AMBER manual if you need to get started. If you have computational power to burn then you could consider a thermodynamic integration from an analytically tractable reference system. This method has the advantage over the others in that it should eventually converge to a completely unbiased and quantitatively accurate answer, however it is certainly expensive. I have papers describing my experiments with this approach on DNA in water and salt: http://pubs.acs.org/doi/abs/10.1021/ct3005968 http://www.sciencedirect.com/science/article/pii/S1875389214002685 see also AMBER tutorial http://ambermd.org/tutorials/advanced/tutorial19/ . If you are keen to bring in theory then you could in principle do this by improving the reference system and bringing it closer to the "reality" of the atomistic model. I would be interested in collaborating on such an endeavor. Now that I mention the amber tutorials, there are about 5 different ways to get solvation energies which have a tutorial listed, this could be a good way for you to get a grounding in the different methods: http://ambermd.org/tutorials/ Josh ________________________________________ > From: owner-chemistry+josh.berryman==uni.lu**ccl.net [owner-chemistry+josh.berryman==uni.lu**ccl.net] on behalf of Joseph Maxwell jaymax36_+_gmail.com [owner-chemistry**ccl.net] Sent: Monday, June 29, 2015 10:22 PM To: Josh BERRYMAN Subject: CCL: Entropy & Water Sent to CCL by: "Joseph Maxwell" [jaymax36~!~gmail.com] Hello; Could anyone suggest a decent reliable way to estimate or determine the theoretical entropy of the water component in an aqueous system. Especially in light of the inherent multiple structures, icosahedral [(H2O)280]and others. These factors seem to exponentially complicate standard statistical mechanic approaches. Thanks!http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Tue Jun 30 12:36:00 2015 From: "Michael K Gilson mgilson##ucsd.edu" To: CCL Subject: CCL: Entropy & Water Message-Id: <-51488-150630095724-8460-3rhFGM9xtKC7TtLdP1a14A++server.ccl.net> X-Original-From: Michael K Gilson Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=windows-1252; format=flowed Date: Tue, 30 Jun 2015 06:57:16 -0700 MIME-Version: 1.0 Sent to CCL by: Michael K Gilson [mgilson%x%ucsd.edu] Hi Joseph, Since the absolute entropy is not usually of much interest, I presume you'd be satisfied with getting a value for the entropy of water in your system relative to that of water as an ideal gas. If so, it seems as though your question might be answered by computing the difference between the free energy of vaporization and the enthalpy of vaporization of one water from your system, along the following lines. It should be possible to use, for example, TI or FEP, to compute the work of moving one water from your system into the gas phase, to get the chemical potential of it relative to gas phase. Then, if you don't need too large a simulation to model your system, you should be able to compute a converged mean potential energy of it before and after removal of one water molecule. Combining this with the mean potential energy of one water in the gas phase and a PV term, you should be able to get the enthalpy of vaporization for one water in your system. Then the difference between the work of vaporization and the heat of vaporization can be used to get the entropy of vaporization, which I think is what you are looking for, since the entropy of water in the gas phase can be used as a simple baseline. If this method is tractable for your system, it should offer the advantage of sidestepping all the approximations of methods based on structural and cluster analysis of system configurations. Regards, Mike On 6/29/2015 11:53 PM, Josh BERRYMAN Josh.Berryman]=[uni.lu wrote: > Sent to CCL by: Josh BERRYMAN [Josh.Berryman|uni.lu] > Short answer: yes its complicated. > > Long answer: > > If by theory you really mean *theory* then Richard Henchman has sketched out an approach where you can add vibrational, libational, rotational, translational and exchange entropies, sorry I'm afraid I can't pick just one paper of his to sum it up: http://www.manchester.ac.uk/research/henchman/publications > > If you need an efficient numerical way to get to the entropy from a short simulation, then Lin, Blanco & Goddard's free energy method for liquids is surprisingly accurate for an approach which only looks at velocity information, its quite clever IMHO: http://dx.doi.org/10.1063/1.1624057 . The idea here is to look at the velocity ACF for signals of oscillatory motion and treat this as SHM, with the remainder covered by a fit to the Enskog result for a hard-sphere fluid. You would have to step things up a bit to include rotational degrees of freedom but I don't think that's an obstacle in principle. > > Another "easy" way to get a liquid-state free energy is by classical DFT, this is a strong approach which does not have a huge computational cost however it helps if you genuinely understand the method (I don't) in order to avoid certain pitfalls. Apparently things can fall down for high concentrations of solute or ions, as an example. Have a look at the 3D-RISM section of the AMBER manual if you need to get started. > > If you have computational power to burn then you could consider a thermodynamic integration from an analytically tractable reference system. This method has the advantage over the others in that it should eventually converge to a completely unbiased and quantitatively accurate answer, however it is certainly expensive. I have papers describing my experiments with this approach on DNA in water and salt: http://pubs.acs.org/doi/abs/10.1021/ct3005968 http://www.sciencedirect.com/science/article/pii/S1875389214002685 see also AMBER tutorial http://ambermd.org/tutorials/advanced/tutorial19/ . If you are keen to bring in theory then you could in principle do this by improving the reference system and bringing it closer to the "reality" of the atomistic model. I would be interested in collaborating on such an endeavor. > > Now that I mention the amber tutorials, there are about 5 different ways to get solvation energies which have a tutorial listed, this could be a good way for you to get a grounding in the different methods: http://ambermd.org/tutorials/ > > Josh > > > > ________________________________________ >> From: owner-chemistry+josh.berryman==uni.lu^^^ccl.net [owner-chemistry+josh.berryman==uni.lu^^^ccl.net] on behalf of Joseph Maxwell jaymax36_+_gmail.com [owner-chemistry^^^ccl.net] > Sent: Monday, June 29, 2015 10:22 PM > To: Josh BERRYMAN > Subject: CCL: Entropy & Water > > Sent to CCL by: "Joseph Maxwell" [jaymax36~!~gmail.com] > Hello; > > Could anyone suggest a decent reliable way to estimate or determine the theoretical entropy of the water component in an aqueous system. Especially in light of the inherent multiple structures, icosahedral [(H2O)280]and others. These factors seem to exponentially complicate standard statistical mechanic approaches. > > Thanks!http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt> > -- Michael K. Gilson, M.D., Ph.D. Professor, Skaggs School of Pharmacy and Pharmaceutical Sciences Co-Director, UCSD Center for Drug Discovery Innovation U. C. San Diego 9500 Gilman Drive Pharmaceutical Sciences Building, Room 3224 La Jolla, CA 92093-0736 Voice: 858-822-0622 Fax: 858-822-7726 http://gilson.ucsd.edu http://www.bindingdb.org http://cddi.ucsd.edu From owner-chemistry@ccl.net Tue Jun 30 13:11:00 2015 From: "Chris Shepard chris.shepard(a)richmond.edu" To: CCL Subject: CCL:G: Issue with running an IRC gaussian job Message-Id: <-51489-150630121009-14226-OBKzwgcjf5CWNBbCdsJonw^server.ccl.net> X-Original-From: "Chris Shepard " Date: Tue, 30 Jun 2015 12:10:07 -0400 Sent to CCL by: "Chris Shepard " [chris.shepard**richmond.edu] I am working to find transition states for tungsten complexes using gaussian, and have been able to find a few using the TS route. However, when attempting to verify these transition states using an IRC job i continue to encounter the same error seen below: IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reading IRC summary table definitions from the input file. DfStat: QParse returned with an error. IStat= -1 QPErr --- A syntax error was detected in the input line. I am not sure what is wrong with my input file which I will also post here: %chk=reaction7IRC.chk %mem=8gb %nproc=12 # PBEPBE/Gen pseudo=read IRC=(maxpoints=100, calcfc, Report=Read) nosymm reaction 7 TS IRC calculation 0 1 W -0.1500214488 0.2113532958 -0.57245302 N 1.7655775925 1.3134130302 -0.8523547412 N 1.4828247274 -1.3029182597 -0.3257014832 N 0.2579076123 0.6422653676 1.6131588586 N 2.7889267968 1.2292386665 0.0491634457 N 1.5238218697 0.5465232504 2.1230285446 N 2.5148531312 -1.1716602106 0.5560287443 B 2.7280832284 0.217991696 1.2145373422 C 2.1424434377 2.202055591 -1.7948791041 C 3.4264689868 2.6965017792 -1.5095903023 C 3.7996862323 2.0549231271 -0.3299701513 C 3.3652452323 -2.2213800984 0.4229320413 C 2.8675621155 -3.0718001307 -0.5661630233 C 1.6930258357 -2.4437258533 -1.0178831462 C -0.5628286262 0.8680518583 2.6637541766 C 0.1720260964 0.9239876868 3.8607345678 C 1.4944931533 0.7155470447 3.4702143157 P -1.4315901127 -1.8567960808 0.538772408 C -0.4041423214 -2.8222652892 1.7496402845 C -2.9358294868 -1.5295941443 1.5649123296 C -2.0129205832 -3.1890752268 -0.6116284905 N -0.2882853677 -0.3560537423 -2.2692499282 O -0.2908853993 -0.8418165017 -3.3791523299 C -2.1226026967 3.0861084767 0.7708380487 H 3.7535151444 0.2334576233 1.8560650945 H 1.4578462208 2.438803717 -2.6067819839 H 4.0003586504 3.4230341445 -2.0801170958 H 4.7051560782 2.1181633464 0.2706441262 H 4.2678396518 -2.2753061242 1.0292590274 H 3.3042849463 -4.0027985965 -0.9206095942 H 1.0079993904 -2.7206521446 -1.8183220884 H -1.6302013534 0.9822366386 2.4866770801 H -0.2027196982 1.1045176365 4.8657004738 H 2.417726142 0.6787684047 4.0456357921 H -0.0388450244 -2.141000775 2.5353462506 H 0.4629165379 -3.2805289377 1.2493569733 H -1.0133053276 -3.615079303 2.2169781726 H -2.6396686101 -1.0390928574 2.5049700011 H -3.425056243 -2.4883828532 1.808926303 H -3.6339771648 -0.8821453727 1.0108542216 H -2.430544886 -4.0397408614 -0.0457694247 H -1.1736527538 -3.5437310327 -1.2301240795 H -2.7892828773 -2.781055912 -1.2763010187 H -1.8931200934 2.9657607423 1.8465277314 H -2.7416901129 3.9950457763 0.6810429235 H -1.1603420507 3.2814524676 0.2642069632 C -4.447956579 0.7404760963 -0.9663507054 C -3.1998427133 0.1650715609 -1.1923268568 N -2.2163104135 0.8625306729 -0.5075349778 C -2.8433632713 1.9351305307 0.1266094783 C -4.2186618632 1.8625647542 -0.1263685133 H -5.3977706881 0.4116877813 -1.3908247703 H -2.9267335217 -0.6612400407 -1.8475424994 H -4.9574861922 2.5881093549 0.219513732 H -0.3470973299 1.8475372303 -0.9997541241 W 0 S 3 1.00 0.000000000000 3.2400000000D+00 -0.5D+00 1.0800000000D+00 +0.9D+00 0.3600000000D+00 +0.5D+00 S 4 1.00 0.000000000000 3.2400000000D+00 +0.2D+00 1.0800000000D+00 -0.5D+00 0.3600000000D+00 -0.4D+00 0.1200000000D+00 +0.9D+00 S 1 1.00 0.000000000000 0.0400000000D+00 +1.0D+00 P 3 1.00 0.000000000000 3.2400000000D+00 -0.2D+00 1.0800000000D+00 +0.8D+00 0.3600000000D+00 +0.4D+00 P 2 1.00 0.000000000000 1.0800000000D+00 -0.3D+00 0.1200000000D+00 +0.3D+00 P 1 1.00 0.000000000000 0.0400000000D+00 +1.0D+00 D 2 1.00 0.000000000000 1.0800000000D+00 +0.3D+00 0.3600000000D+00 +0.5D+00 D 1 1.00 0.000000000000 0.1200000000D+00 +1.0D+00 F 1 1.00 0.000000000000 0.3600000000D+00 +1.0D+00 **** C O P B N H 0 cc-pvdz **** W 0 LANL2DZ Thank your for your help in advance! Chris Shepard Chris.shepard(~)richmond.edu