From owner-chemistry@ccl.net Wed Oct 14 03:00:00 2009 From: "andras.borosy+*+givaudan.com" To: CCL Subject: CCL: Who is the best philosopher(s) of science now? Message-Id: <-40458-091013114146-7564-ARmof1Uer7tYW3WEbq6v/g * server.ccl.net> X-Original-From: andras.borosy . givaudan.com Content-Type: multipart/alternative; boundary="=_alternative 00532E89C125764E_=" Date: Tue, 13 Oct 2009 17:08:33 +0200 MIME-Version: 1.0 Sent to CCL by: andras.borosy(-)givaudan.com This is a multipart message in MIME format. --=_alternative 00532E89C125764E_= Content-Type: text/plain; charset="ISO-8859-1" Content-Transfer-Encoding: quoted-printable Dear Jens, Thank you. I found this artcile really useful. Specially one of its reference: H. Primas, Chemistry, Quantum Mechanics and Reductionism, Berlin 1981, 2.=20 ed 1983. and other works of this author: http://en.scientificcommons.org/hans=5Fprimas Best regards, Andr=E1s Borosy >=20 > Sent to CCL by: Jens Spanget-Larsen [spanget#ruc.dk] >=20 > Dear Andr=E1s, > here is the original quotation by Auguste Comte ('Cours de philosophie=20 > positive', Schleicher, Paris, 1830): >=20 > "Toute tentative de faire rentrer les questions chimiques dans le=20 > domaine des doctrines math=E9mathique doit =EAtre r=E9put=E9e jusqu'ici, = et=20 > sans doute =E0 jamais, profond=E9ment irrationelle, comme =E9tant=20 > antipathique =E0 la nature des ph=E9nom=E8nes... si, par une aberration=20 > heureusement presque impossible, l'emploi de l'analyse math=E9mathique=20 > acqu=E9rait jamais, en chimie, une semblable pr=E9pond=E9rance, il=20 > d=E9terminerait in=E9vitablement, et sanas aucune compensation, dans=20 > l'=E9conomie enti=E8re de cette science, une immense et rapide=20 > r=E9trogradation, en substituant l'empire des conceptions vaques =E0 celu= i=20 > des notions positives, et un facile verbiage alg=E9brique =E0 une=20 > laborieuse exploration des faits" >=20 > Werner Kutzelnigg has published an illuminating perspective on this=20 > and other prophetic statements (Theor. Chem. Acc. 103, 182-186 (2000);=20 > the above quotation is taken from this publication. >=20 > Yours, Jens >--< >=20 > -------------------------------------------------- > JENS SPANGET-LARSEN Office: +45 4674 2710 > Dept. of Science (18.1) Fax: +45 4674 3011 > Roskilde University (RUC) Mobile: +45 2320 6246 > P.O.Box 260 E-Mail: spanget{:}ruc.dk > DK-4000 Roskilde, Denmark http://ruc.dk/~spanget > -------------------------------------------------- >=20 >=20 >=20 > Citat af "andras.borosy**givaudan.com" : >=20 > > Dear Colleagues, > > > > My favourite is (even if he is already dead): August Comte > > > > > > "Every attempt to employ mathematical methods in > > the study of chemical questions must be considered > > profoundly irrational and contrary to the spirit > > of chemistry.... if mathematical analysis should > > ever hold a prominent place in chemistry -- an > > aberration which is happily almost impossible -- > > it would occasion a rapid and widespread > > degeneration of that science." > > > > http://home.att.net/~quotations/science.html > > > > > > I would happy, if someone might send me it in French! > > > > Best wishes, > > > > Andr=E1s Borosy >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script = =3D->=20> http://www.ccl.net/cgi-bin/ccl/send=5Fccl=5Fmessage >=20> http://www.ccl.net/cgi-bin/ccl/send=5Fccl=5Fmessage >=20 > Subscribe/Unsubscribe:=20 > http://www.ccl.net/chemistry/sub=5Funsub.shtml >=20>=20 > Job: http://www.ccl.net/jobs=20>=20>=20>=20>=20 >=20 --=_alternative 00532E89C125764E_= Content-Type: text/html; charset="ISO-8859-1" Content-Transfer-Encoding: quoted-printable
Dear Jens,

Thank you.

I found this artcile really useful. Specially one of its reference:
H. Primas, Chemistry, Quantum Mechanics and Reductionism, Berlin 1981, 2. ed 1983.

and other works of this author:

http://en.scientificcommons.org/hans= =5Fprimas


Best regards,

Andr=E1s Borosy




>
> Sent to CCL by: Jens Spanget-Larsen [spanget#ruc.dk]
>
> Dear Andr=E1s,
> here is the original quotation by Auguste Comte ('Cours de philosophie  
> positive', Schleicher, Paris, 1830):
>
> "Toute tentative de faire rentrer les questions chimiques dans le  
> domaine des doctrines math=E9mathique doit =EAtre r=E9put=E9e jusqu'ic= i, et  
> sans doute =E0 jamais, profond=E9ment irrationelle, comme =E9tant &nbs= p;
> antipathique =E0 la nature des ph=E9nom=E8nes... si, par une aberration  
> heureusement presque impossible, l'emploi de l'analyse math=E9mathique  
> acqu=E9rait jamais, en chimie, une semblable pr=E9pond=E9rance, il &nb= sp;
> d=E9terminerait in=E9vitablement, et sanas aucune compensation, dans &= nbsp;
> l'=E9conomie enti=E8re de cette science, une immense et rapide  <= br> > r=E9trogradation, en substituant l'empire des conceptions vaques =E0 c= elui  
> des notions positives, et un facile verbiage alg=E9brique =E0 une &nbs= p;
> laborieuse exploration des faits"
>
> Werner Kutzelnigg has published an illuminating perspective on this  
> and other prophetic statements (Theor. Chem. Acc. 103, 182-186 (2000);  
> the above quotation is taken from this publication.
>
> Yours, Jens >--<
>
>   --------------------------------------------------
>   JENS SPANGET-LARSEN         Office:  += 45 4674 2710
>   Dept. of Science (18.1)     Fax:     +45 4674 3011
>   Roskilde University (RUC)   Mobile:  +45 2320 6246
>   P.O.Box 260                 E-Mail: spanget{:}ruc.dk
>   DK-4000 Roskilde, Denmark   http://ruc.dk/~spanget
>   --------------------------------------------------
>
>
>
> Citat af "andras.borosy**givaudan.com" <owner-chemistry{:= }ccl.net>:
>
> > Dear Colleagues,
> >
> > My favourite is (even if he is already dead): August Comte
> >
> >
> > "Every attempt to employ mathematical methods in
> > the study of chemical questions must be considered
> > profoundly irrational and contrary to the spirit
> > of chemistry.... if mathematical analysis should
> > ever hold a prominent place in chemistry -- an
> > aberration which is happily almost impossible --
> > it would occasion a rapid and widespread
> > degeneration of that science."
> >
> > http://home.att.net/~quotations/science.html
> >
> >
> > I would happy, if someone might send me it in French!
> >
> > Best wishes,
> >
> > Andr=E1s Borosy
>
>
>
> -=3D This is automatically added to each message by the mailing script =3D-
>
>
>
>
>
>       http://www.ccl.net/cgi-bin/ccl/send=5Fccl=5Fmessa= ge
>
>
>       http://www.ccl.net/cgi-bin/ccl/send=5Fccl=5Fmessa= ge
>
>
>       http://www.ccl.net/chemistry/sub=5Funsub.shtml
>
>
>
>
> Conferences: http://server.ccl.net/chemistry/announcements/conferences= /
>
>
>
>
>      
>
>
>
>
--=_alternative 00532E89C125764E_=-- From owner-chemistry@ccl.net Wed Oct 14 05:38:01 2009 From: "Ol Ga eurisco1]-[pochta.ru" To: CCL Subject: CCL: choice of basis set Message-Id: <-40459-091014044341-14380-H0tu+uaeHM0I1qxhCdz/Pw(_)server.ccl.net> X-Original-From: "Ol Ga" Date: Wed, 14 Oct 2009 04:43:36 -0400 Sent to CCL by: "Ol Ga" [eurisco1##pochta.ru] Dear Alexander Hoepker , Actually a choice of basis set is important to achieve a quantitative quality of results. But choice of method is more important: if you are planning to search for TS with large charge separation you will come across a problem to do it. Please look at: 1) Bally, T. Sastry, G. N. J Phys Chem A 1997, 101, 7923 2) Marcus Lundberg and Per E. M. Siegbahn, Quantifying the effects of the self-interaction error in DFT: When do the delocalized states appear?, J. Chem. Phys. 122, 224103(2005); doi:10.1063/1.1926277 2 cents from me : I was trying to optimize geometry of complex [NH3*triphenylmetyl]+ . The results was : B3LYP dissociation (with ery shallow local minima), HF tight comlex. Sincerely, Ol Ga PS: REALLY I don't know that you will get mentioned above problem. But I try to concentrate your attention on this (very tenacious) shortcoming of GGA approximation. Sent to CCL by: Alexander Hoepker [achoepker~!~gmail.com] I am calculating geometries and energies of organolithium species consisting of only second row elements (C,N,Li,O,H) using the B3LYP functional. So far I have used the standard 6-31G(d) basis set but have begun to question the activation barriers because I am computing transition state structures in which an N-Li bond is cleaved. This would result in considerable charge separation compared to the ground state and my basis set my not be able to handle such systems. I am considering diffuse functions as well as additional polarizations: 6-31++G(d,p) Could anyone comment on the choice of basis set? Could electron correlation play a key role that may warrant an augmented cc-PVTZ basis set? (To give you a sense of our computational resources: my structures consist of ~35 heavy atoms for which a frequency calculation on our computers requires about five hours). Sent to CCL by: Alexander Hoepker [achoepker~!~gmail.com] I am calculating geometries and energies of organolithium species consisting of only second row elements (C,N,Li,O,H) using the B3LYP functional. So far I have used the standard 6-31G(d) basis set but have begun to question the activation barriers because I am computing transition state structures in which an N-Li bond is cleaved. This would result in considerable charge separation compared to the ground state and my basis set my not be able to handle such systems. I am considering diffuse functions as well as additional polarizations: 6-31++G(d,p) Could anyone comment on the choice of basis set? Could electron correlation play a key role that may warrant an augmented cc-PVTZ basis set? (To give you a sense of our computational resources: my structures consist of ~35 heavy atoms for which a frequency calculation on our computers requires about five hours). Thanks for your help, Alexander Hoepker Cornell University Thanks for your help, Alexander Hoepker Cornell University From owner-chemistry@ccl.net Wed Oct 14 06:46:00 2009 From: "Zoran D Matovic zmatovic * kg.ac.yu" To: CCL Subject: CCL: NEDA for UHF calc Message-Id: <-40460-091014064237-19887-g+3iEiTj97mLdIi6YyzI3Q^_^server.ccl.net> X-Original-From: "Zoran D Matovic" Date: Wed, 14 Oct 2009 06:42:30 -0400 Sent to CCL by: "Zoran D Matovic" [zmatovic]^[kg.ac.yu] Dear CCL Subscribers, I have a problem while attempting to do NEDA analysis in case of paramagnetic copper(II) EDTA-type complexes (eg. [Cu(EDTA)]2-). Namely, after QM has been done the NBO made a distinct two fragments inside complexes: copper atom and the edta-type ligand, what according to nbo instruction gives me right to do NEDA at the end of nbo. However the calcs ended abnormally with the next message: "NEDA is not applicable. Different fragments for alpha/beta spins." The NBO manual in case of the present subject is very obscure and I have no idea how to settle up this. I also attached the input file along with the portion of the end of neda output. Will you CCL experts help me pls as it appaer to be very important for my systems. regards for all of you zoran NEDA INPUT: ! ================================================================ ! Input file for PCGamess ! ================================================================ $CONTRL COORD=UNIQUE SCFTYP=UHF RUNTYP=ENERGY NOSYM= 1 $END $CONTRL DFTTYP=B3LYP1 MAXIT=50 ICHARG=-2 MULT=2 ECP=READ nzvar=1 $END $SYSTEM MEMORY=10000000 TIMLIM=1200 $END $scf dirscf=1 $end $zmat dlc=1 auto=1 $end $STATPT OPTTOL=0.0001 NSTEP=120 method=gdiis $END $license nbolid=4 nbokey=32B49798 $end $nbo $end $DEL ALPHA NEDA END BETA NEDA END $END $DATA Molecule specification C1 HYDROGEN 1.0 -1.3369620000 1.0321040000 -2.5040980000 S 1 1 13.36000000 1.000000000 S 1 1 2.013000000 1.000000000 S 1 1 0.4538000000 1.000000000 S 1 1 0.1233000000 1.000000000 HYDROGEN 1.0 -2.8764570000 -0.6758100000 -2.3650080000 S 1 1 13.36000000 1.000000000 S 1 1 2.013000000 1.000000000 S 1 1 0.4538000000 1.000000000 S 1 1 0.1233000000 1.000000000 OXYGEN 8.0 -1.8019370000 -2.9359850000 -2.9230130000 S 1 1 8.657000000 1.000000000 S 1 1 0.8692000000 1.000000000 S 1 1 0.3994000000 1.000000000 S 1 1 0.1978000000 1.000000000 P 1 1 13.34000000 1.000000000 P 1 1 3.016000000 1.000000000 P 1 1 0.8489000000 1.000000000 P 1 1 0.2371000000 1.000000000 HYDROGEN 1.0 1.1577380000 0.9575760000 -2.3081360000 S 1 1 13.36000000 1.000000000 S 1 1 2.013000000 1.000000000 S 1 1 0.4538000000 1.000000000 S 1 1 0.1233000000 1.000000000 CARBON 6.0 -0.8619460000 0.8706730000 -1.5217200000 S 1 1 4.362000000 1.000000000 S 1 1 0.4366000000 1.000000000 S 1 1 0.1723000000 1.000000000 S 1 1 0.8716000000E-01 1.000000000 P 1 1 6.787000000 1.000000000 P 1 1 1.497000000 1.000000000 P 1 1 0.4297000000 1.000000000 P 1 1 0.1286000000 1.000000000 HYDROGEN 1.0 -3.5992700000 0.9714270000 -0.3366860000 S 1 1 13.36000000 1.000000000 S 1 1 2.013000000 1.000000000 S 1 1 0.4538000000 1.000000000 S 1 1 0.1233000000 1.000000000 HYDROGEN 1.0 -0.7744380000 1.8370120000 -1.0034750000 S 1 1 13.36000000 1.000000000 S 1 1 2.013000000 1.000000000 S 1 1 0.4538000000 1.000000000 S 1 1 0.1233000000 1.000000000 CARBON 6.0 -2.4104740000 -1.1025530000 -1.4644350000 S 1 1 4.362000000 1.000000000 S 1 1 0.4366000000 1.000000000 S 1 1 0.1723000000 1.000000000 S 1 1 0.8716000000E-01 1.000000000 P 1 1 6.787000000 1.000000000 P 1 1 1.497000000 1.000000000 P 1 1 0.4297000000 1.000000000 P 1 1 0.1286000000 1.000000000 HYDROGEN 1.0 0.4854310000 -0.6908950000 -2.2403930000 S 1 1 13.36000000 1.000000000 S 1 1 2.013000000 1.000000000 S 1 1 0.4538000000 1.000000000 S 1 1 0.1233000000 1.000000000 CARBON 6.0 0.5369550000 0.2636600000 -1.7137870000 S 1 1 4.362000000 1.000000000 S 1 1 0.4366000000 1.000000000 S 1 1 0.1723000000 1.000000000 S 1 1 0.8716000000E-01 1.000000000 P 1 1 6.787000000 1.000000000 P 1 1 1.497000000 1.000000000 P 1 1 0.4297000000 1.000000000 P 1 1 0.1286000000 1.000000000 CARBON 6.0 -1.4835940000 -2.2866840000 -1.8734980000 S 1 1 4.362000000 1.000000000 S 1 1 0.4366000000 1.000000000 S 1 1 0.1723000000 1.000000000 S 1 1 0.8716000000E-01 1.000000000 P 1 1 6.787000000 1.000000000 P 1 1 1.497000000 1.000000000 P 1 1 0.4297000000 1.000000000 P 1 1 0.1286000000 1.000000000 HYDROGEN 1.0 -3.2026650000 -1.5245220000 -0.8343250000 S 1 1 13.36000000 1.000000000 S 1 1 2.013000000 1.000000000 S 1 1 0.4538000000 1.000000000 S 1 1 0.1233000000 1.000000000 NITROGEN 7.0 -1.7130380000 -0.0344140000 -0.6753330000 S 1 1 6.261000000 1.000000000 S 1 1 0.6538000000 1.000000000 S 1 1 0.3152000000 1.000000000 S 1 1 0.1734000000 1.000000000 P 1 1 10.11000000 1.000000000 P 1 1 2.269000000 1.000000000 P 1 1 0.6487000000 1.000000000 P 1 1 0.1904000000 1.000000000 OXYGEN 8.0 -0.4203850000 3.3885560000 0.3604120000 S 1 1 8.657000000 1.000000000 S 1 1 0.8692000000 1.000000000 S 1 1 0.3994000000 1.000000000 S 1 1 0.1978000000 1.000000000 P 1 1 13.34000000 1.000000000 P 1 1 3.016000000 1.000000000 P 1 1 0.8489000000 1.000000000 P 1 1 0.2371000000 1.000000000 CARBON 6.0 -2.6790070000 0.7079990000 0.2036680000 S 1 1 4.362000000 1.000000000 S 1 1 0.4366000000 1.000000000 S 1 1 0.1723000000 1.000000000 S 1 1 0.8716000000E-01 1.000000000 P 1 1 6.787000000 1.000000000 P 1 1 1.497000000 1.000000000 P 1 1 0.4297000000 1.000000000 P 1 1 0.1286000000 1.000000000 HYDROGEN 1.0 -2.1991500000 1.6349970000 0.5439120000 S 1 1 13.36000000 1.000000000 S 1 1 2.013000000 1.000000000 S 1 1 0.4538000000 1.000000000 S 1 1 0.1233000000 1.000000000 HYDROGEN 1.0 1.4450080000 2.1156720000 -0.5011750000 S 1 1 13.36000000 1.000000000 S 1 1 2.013000000 1.000000000 S 1 1 0.4538000000 1.000000000 S 1 1 0.1233000000 1.000000000 OXYGEN 8.0 -0.4813510000 -2.5024500000 -1.0669650000 S 1 1 8.657000000 1.000000000 S 1 1 0.8692000000 1.000000000 S 1 1 0.3994000000 1.000000000 S 1 1 0.1978000000 1.000000000 P 1 1 13.34000000 1.000000000 P 1 1 3.016000000 1.000000000 P 1 1 0.8489000000 1.000000000 P 1 1 0.2371000000 1.000000000 NITROGEN 7.0 1.1654020000 0.0177530000 -0.3683420000 S 1 1 6.261000000 1.000000000 S 1 1 0.6538000000 1.000000000 S 1 1 0.3152000000 1.000000000 S 1 1 0.1734000000 1.000000000 P 1 1 10.11000000 1.000000000 P 1 1 2.269000000 1.000000000 P 1 1 0.6487000000 1.000000000 P 1 1 0.1904000000 1.000000000 CARBON 6.0 0.3355100000 3.2261420000 1.4124110000 S 1 1 4.362000000 1.000000000 S 1 1 0.4366000000 1.000000000 S 1 1 0.1723000000 1.000000000 S 1 1 0.8716000000E-01 1.000000000 P 1 1 6.787000000 1.000000000 P 1 1 1.497000000 1.000000000 P 1 1 0.4297000000 1.000000000 P 1 1 0.1286000000 1.000000000 HYDROGEN 1.0 3.0489880000 -0.5937310000 -1.1736510000 S 1 1 13.36000000 1.000000000 S 1 1 2.013000000 1.000000000 S 1 1 0.4538000000 1.000000000 S 1 1 0.1233000000 1.000000000 CARBON 6.0 1.6325980000 1.3339330000 0.2423420000 S 1 1 4.362000000 1.000000000 S 1 1 0.4366000000 1.000000000 S 1 1 0.1723000000 1.000000000 S 1 1 0.8716000000E-01 1.000000000 P 1 1 6.787000000 1.000000000 P 1 1 1.497000000 1.000000000 P 1 1 0.4297000000 1.000000000 P 1 1 0.1286000000 1.000000000 CARBON 6.0 -3.0319050000 -0.1635400000 1.4389500000 S 1 1 4.362000000 1.000000000 S 1 1 0.4366000000 1.000000000 S 1 1 0.1723000000 1.000000000 S 1 1 0.8716000000E-01 1.000000000 P 1 1 6.787000000 1.000000000 P 1 1 1.497000000 1.000000000 P 1 1 0.4297000000 1.000000000 P 1 1 0.1286000000 1.000000000 OXYGEN 8.0 -4.1508250000 -0.0024190000 2.0067670000 S 1 1 8.657000000 1.000000000 S 1 1 0.8692000000 1.000000000 S 1 1 0.3994000000 1.000000000 S 1 1 0.1978000000 1.000000000 P 1 1 13.34000000 1.000000000 P 1 1 3.016000000 1.000000000 P 1 1 0.8489000000 1.000000000 P 1 1 0.2371000000 1.000000000 HYDROGEN 1.0 1.8235910000 -1.8816680000 -0.9597480000 S 1 1 13.36000000 1.000000000 S 1 1 2.013000000 1.000000000 S 1 1 0.4538000000 1.000000000 S 1 1 0.1233000000 1.000000000 CARBON 6.0 2.2696800000 -0.9956530000 -0.4950130000 S 1 1 4.362000000 1.000000000 S 1 1 0.4366000000 1.000000000 S 1 1 0.1723000000 1.000000000 S 1 1 0.8716000000E-01 1.000000000 P 1 1 6.787000000 1.000000000 P 1 1 1.497000000 1.000000000 P 1 1 0.4297000000 1.000000000 P 1 1 0.1286000000 1.000000000 OXYGEN 8.0 0.6136200000 4.0915200000 2.3155110000 S 1 1 8.657000000 1.000000000 S 1 1 0.8692000000 1.000000000 S 1 1 0.3994000000 1.000000000 S 1 1 0.1978000000 1.000000000 P 1 1 13.34000000 1.000000000 P 1 1 3.016000000 1.000000000 P 1 1 0.8489000000 1.000000000 P 1 1 0.2371000000 1.000000000 HYDROGEN 1.0 2.7192820000 1.2679490000 0.3832810000 S 1 1 13.36000000 1.000000000 S 1 1 2.013000000 1.000000000 S 1 1 0.4538000000 1.000000000 S 1 1 0.1233000000 1.000000000 COPPER 29.0 -0.4361010000 -1.0386110000 0.6310740000 S 1 1 64.63000000 1.000000000 S 1 1 22.14000000 1.000000000 S 1 1 9.347000000 1.000000000 S 1 1 2.609000000 1.000000000 S 1 1 0.9972000000 1.000000000 S 1 1 0.1401000000 1.000000000 S 1 1 0.4936000000E-01 1.000000000 P 1 1 60.48000000 1.000000000 P 1 1 25.36000000 1.000000000 P 1 1 11.17000000 1.000000000 P 1 1 4.564000000 1.000000000 P 1 1 1.884000000 1.000000000 P 1 1 0.7347000000 1.000000000 D 1 1 53.65000000 1.000000000 D 1 1 15.07000000 1.000000000 D 1 1 5.104000000 1.000000000 D 1 1 1.727000000 1.000000000 D 1 1 0.5283000000 1.000000000 D 1 1 0.1491000000 1.000000000 CARBON 6.0 0.9553150000 1.7930580000 1.5593230000 S 1 1 4.362000000 1.000000000 S 1 1 0.4366000000 1.000000000 S 1 1 0.1723000000 1.000000000 S 1 1 0.8716000000E-01 1.000000000 P 1 1 6.787000000 1.000000000 P 1 1 1.497000000 1.000000000 P 1 1 0.4297000000 1.000000000 P 1 1 0.1286000000 1.000000000 HYDROGEN 1.0 0.1424550000 1.1028370000 1.8231800000 S 1 1 13.36000000 1.000000000 S 1 1 2.013000000 1.000000000 S 1 1 0.4538000000 1.000000000 S 1 1 0.1233000000 1.000000000 OXYGEN 8.0 -2.0802940000 -1.0038010000 1.8040520000 S 1 1 8.657000000 1.000000000 S 1 1 0.8692000000 1.000000000 S 1 1 0.3994000000 1.000000000 S 1 1 0.1978000000 1.000000000 P 1 1 13.34000000 1.000000000 P 1 1 3.016000000 1.000000000 P 1 1 0.8489000000 1.000000000 P 1 1 0.2371000000 1.000000000 HYDROGEN 1.0 1.6620620000 1.7830910000 2.3967370000 S 1 1 13.36000000 1.000000000 S 1 1 2.013000000 1.000000000 S 1 1 0.4538000000 1.000000000 S 1 1 0.1233000000 1.000000000 CARBON 6.0 2.9302380000 -1.3893200000 0.8352660000 S 1 1 4.362000000 1.000000000 S 1 1 0.4366000000 1.000000000 S 1 1 0.1723000000 1.000000000 S 1 1 0.8716000000E-01 1.000000000 P 1 1 6.787000000 1.000000000 P 1 1 1.497000000 1.000000000 P 1 1 0.4297000000 1.000000000 P 1 1 0.1286000000 1.000000000 HYDROGEN 1.0 3.3156720000 -0.5018750000 1.3583830000 S 1 1 13.36000000 1.000000000 S 1 1 2.013000000 1.000000000 S 1 1 0.4538000000 1.000000000 S 1 1 0.1233000000 1.000000000 HYDROGEN 1.0 3.8011090000 -2.0218270000 0.6206140000 S 1 1 13.36000000 1.000000000 S 1 1 2.013000000 1.000000000 S 1 1 0.4538000000 1.000000000 S 1 1 0.1233000000 1.000000000 OXYGEN 8.0 0.7635280000 -1.9623040000 1.8613900000 S 1 1 8.657000000 1.000000000 S 1 1 0.8692000000 1.000000000 S 1 1 0.3994000000 1.000000000 S 1 1 0.1978000000 1.000000000 P 1 1 13.34000000 1.000000000 P 1 1 3.016000000 1.000000000 P 1 1 0.8489000000 1.000000000 P 1 1 0.2371000000 1.000000000 CARBON 6.0 2.0612880000 -2.1656570000 1.8581430000 S 1 1 4.362000000 1.000000000 S 1 1 0.4366000000 1.000000000 S 1 1 0.1723000000 1.000000000 S 1 1 0.8716000000E-01 1.000000000 P 1 1 6.787000000 1.000000000 P 1 1 1.497000000 1.000000000 P 1 1 0.4297000000 1.000000000 P 1 1 0.1286000000 1.000000000 OXYGEN 8.0 2.6743280000 -2.9222400000 2.6733870000 S 1 1 8.657000000 1.000000000 S 1 1 0.8692000000 1.000000000 S 1 1 0.3994000000 1.000000000 S 1 1 0.1978000000 1.000000000 P 1 1 13.34000000 1.000000000 P 1 1 3.016000000 1.000000000 P 1 1 0.8489000000 1.000000000 P 1 1 0.2371000000 1.000000000 $END $ECP H NONE H NONE O-ECP GEN 2 1 3 ----- P POTENTIAL ----- -0.79842000 2 10.02859998 -5.76684701 2 34.19799995 -1.48645601 1 100.00389957 4 ----- S-P POTENTIAL ----- 11.21630394 2 2.24790001 -16.34447694 2 2.40490001 1.04294400 1 4.37400001 2.19389099 0 2.18920001 H NONE C-ECP GEN 2 1 3 ----- P POTENTIAL ----- -0.55931300 2 5.35280001 -4.07454997 2 18.06680012 -1.43484600 1 51.61590004 4 ----- S-P POTENTIAL ----- -47.09821510 2 3.81909999 71.58925819 2 4.17320001 -4.67536402 1 6.27069998 3.03797001 0 12.21120000 H NONE H NONE C-ECP H NONE C-ECP C-ECP H NONE N-ECP GEN 2 1 3 ----- P POTENTIAL ----- -0.67093700 2 7.47939998 -4.87202299 2 25.34080005 -1.45602100 1 73.08880043 4 ----- S-P POTENTIAL ----- -60.38108397 2 4.17259997 69.86420631 2 4.74250001 -9.60874701 1 8.16100001 3.27333000 0 2.38600001 O-ECP C-ECP H NONE H NONE O-ECP N-ECP C-ECP H NONE C-ECP C-ECP O-ECP H NONE C-ECP O-ECP H NONE CU-ECP GEN 10 2 4 ----- D POTENTIAL ----- -4.73227501 2 16.30159950 -34.06355667 2 49.98759842 -90.69224548 2 173.02969360 -10.26460838 1 651.10559082 6 ----- S-D POTENTIAL ----- -87.13957977 2 3.70869994 209.05120850 2 4.51280022 -202.30523682 2 5.53380013 154.84190369 2 10.20059967 9.21743488 1 2.66059995 3.18838096 0 32.17929840 6 ----- P-D POTENTIAL ----- -19.07518959 2 3.69499993 63.05695343 2 4.45380020 -127.18070221 2 6.17630005 158.41213989 2 8.83930016 -5.66128206 1 14.67029953 5.39882612 0 30.43350029 C-ECP H NONE O-ECP H NONE C-ECP H NONE H NONE O-ECP C-ECP O-ECP $END neda_partial.log: ----------- Alpha spin NBO deletions ----------- NEDA: Natural Energy Decomposition Analysis Deletion of the NBO Fock matrix elements between orbitals: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 46 47 48 49 50 51 52 53 54 55 56 57 58 59 65 66 67 68 69 70 71 72 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 and orbitals: 42 43 44 45 60 61 62 63 64 73 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 Orbital occupancies: Orbital No deletions This deletion Change ------------------------------------------------------------------------------ 1. BD ( 1) H 1- C 5 0.99127 0.99173 0.00047 2. BD ( 1) H 2- C 8 0.99270 0.99307 0.00036 3. BD ( 1) O 3- C11 0.99779 0.99834 0.00054 4. BD ( 2) O 3- C11 0.99482 0.99503 0.00022 5. BD ( 1) H 4- C10 0.99175 0.99231 0.00056 6. BD ( 1) C 5- H 7 0.98918 0.98921 0.00004 7. BD ( 1) C 5- C10 0.99299 0.99309 0.00010 8. BD ( 1) C 5- N13 0.99190 0.99260 0.00070 9. BD ( 1) H 6- C15 0.99268 0.99297 0.00029 10. BD ( 1) C 8- C11 0.99464 0.99482 0.00018 11. BD ( 1) C 8- H12 0.98439 0.98443 0.00004 12. BD ( 1) C 8- N13 0.99186 0.99260 0.00074 13. BD ( 1) H 9- C10 0.99074 0.99081 0.00006 14. BD ( 1) C10- N19 0.99072 0.99136 0.00065 15. BD ( 1) C11- O18 0.99755 0.99786 0.00030 16. BD ( 1) N13- C15 0.99145 0.99188 0.00043 17. BD ( 1) O14- C20 0.99771 0.99772 0.00001 18. BD ( 1) C15- H16 0.98423 0.98427 0.00004 19. BD ( 1) C15- C23 0.99422 0.99466 0.00044 20. BD ( 1) H17- C22 0.99144 0.99193 0.00049 21. BD ( 1) N19- C22 0.99250 0.99285 0.00035 22. BD ( 1) N19- C26 0.99172 0.99217 0.00045 23. BD ( 1) C20- O27 0.99793 0.99796 0.00003 24. BD ( 2) C20- O27 0.99398 0.99439 0.00042 25. BD ( 1) C20- C30 0.99263 0.99267 0.00004 26. BD ( 1) H21- C26 0.99340 0.99396 0.00056 27. BD ( 1) C22- H28 0.99215 0.99273 0.00058 28. BD ( 1) C22- C30 0.99227 0.99247 0.00020 29. BD ( 1) C23- O24 0.99787 0.99862 0.00075 30. BD ( 2) C23- O24 0.99512 0.99538 0.00026 31. BD ( 1) C23- O32 0.99729 0.99793 0.00065 32. BD ( 1) H25- C26 0.98873 0.98875 0.00002 33. BD ( 1) C26- C34 0.99306 0.99305 -0.00001 34. BD ( 1) C30- H31 0.98343 0.98491 0.00149 35. BD ( 1) C30- H33 0.99137 0.99140 0.00004 36. BD ( 1) C34- H35 0.98340 0.98338 -0.00003 37. BD ( 1) C34- H36 0.98574 0.98577 0.00003 38. BD ( 1) C34- C38 0.99434 0.99485 0.00051 39. BD ( 1) O37- C38 0.99733 0.99817 0.00084 40. BD ( 1) C38- O39 0.99763 0.99826 0.00063 41. BD ( 2) C38- O39 0.99582 0.99606 0.00024 42. CR ( 1)Cu29 0.99947 0.99929 -0.00017 43. CR ( 2)Cu29 0.99980 0.99999 0.00020 44. CR ( 3)Cu29 0.99981 0.99999 0.00018 45. CR ( 4)Cu29 0.99975 0.99999 0.00024 46. LP ( 1) O 3 0.98858 0.98870 0.00012 47. LP ( 2) O 3 0.94275 0.94378 0.00103 48. LP ( 1) N13 0.93824 0.96088 0.02264 49. LP ( 1) O14 0.98496 0.98497 0.00001 50. LP ( 2) O14 0.94396 0.94403 0.00007 51. LP ( 3) O14 0.81719 0.81722 0.00004 52. LP ( 1) O18 0.98028 0.98562 0.00534 53. LP ( 2) O18 0.94058 0.95756 0.01697 54. LP ( 3) O18 0.82482 0.82542 0.00061 55. LP ( 1) N19 0.94040 0.96281 0.02242 56. LP ( 1) O24 0.98879 0.98892 0.00013 57. LP ( 2) O24 0.94098 0.94257 0.00159 58. LP ( 1) O27 0.98822 0.98823 0.00001 59. LP ( 2) O27 0.94654 0.94680 0.00026 60. LP ( 1)Cu29 0.99838 0.99989 0.00151 61. LP ( 2)Cu29 0.99784 0.99989 0.00205 62. LP ( 3)Cu29 0.99764 0.99991 0.00227 63. LP ( 4)Cu29 0.99616 0.99906 0.00290 64. LP ( 5)Cu29 0.99534 0.99974 0.00440 65. LP ( 1) O32 0.97920 0.98456 0.00536 66. LP ( 2) O32 0.93917 0.96950 0.03032 67. LP ( 3) O32 0.84370 0.84484 0.00113 68. LP ( 1) O37 0.97394 0.98025 0.00632 69. LP ( 2) O37 0.94357 0.97581 0.03224 70. LP ( 3) O37 0.84667 0.84833 0.00166 71. LP ( 1) O39 0.98920 0.98928 0.00009 72. LP ( 2) O39 0.94358 0.94599 0.00240 73. LP*( 6)Cu29 0.14990 0.00165 -0.14825 74. RY*( 1) H 1 0.00058 0.00068 0.00010 75. RY*( 2) H 1 0.00002 0.00002 0.00000 76. RY*( 3) H 1 0.00000 0.00000 0.00000 77. RY*( 1) H 2 0.00106 0.00108 0.00003 78. RY*( 2) H 2 0.00004 0.00004 0.00000 79. RY*( 3) H 2 0.00000 0.00000 0.00000 80. RY*( 1) O 3 0.00074 0.00075 0.00000 81. RY*( 2) O 3 0.00042 0.00041 -0.00001 82. RY*( 3) O 3 0.00033 0.00034 0.00002 83. RY*( 4) O 3 0.00009 0.00012 0.00003 84. RY*( 5) O 3 0.00002 0.00002 0.00000 85. RY*( 6) O 3 0.00000 0.00000 0.00000 86. RY*( 7) O 3 0.00000 0.00000 0.00000 87. RY*( 8) O 3 0.00000 0.00000 0.00000 88. RY*( 9) O 3 0.00000 0.00000 0.00000 89. RY*(10) O 3 0.00000 0.00000 0.00000 90. RY*(11) O 3 0.00000 0.00000 0.00000 91. RY*(12) O 3 0.00000 0.00000 0.00000 92. RY*( 1) H 4 0.00077 0.00099 0.00022 93. RY*( 2) H 4 0.00003 0.00003 0.00000 94. RY*( 3) H 4 0.00000 0.00000 0.00000 95. RY*( 1) C 5 0.00305 0.00278 -0.00027 96. RY*( 2) C 5 0.00143 0.00140 -0.00003 97. RY*( 3) C 5 0.00066 0.00064 -0.00001 98. RY*( 4) C 5 0.00041 0.00038 -0.00002 99. RY*( 5) C 5 0.00016 0.00013 -0.00003 100. RY*( 6) C 5 0.00007 0.00007 0.00000 101. RY*( 7) C 5 0.00007 0.00006 -0.00001 102. RY*( 8) C 5 0.00003 0.00003 0.00000 103. RY*( 9) C 5 0.00002 0.00002 0.00000 104. RY*(10) C 5 0.00000 0.00000 0.00000 105. RY*(11) C 5 0.00000 0.00000 0.00000 106. RY*(12) C 5 0.00000 0.00000 0.00000 107. RY*( 1) H 6 0.00083 0.00086 0.00003 108. RY*( 2) H 6 0.00004 0.00004 0.00000 109. RY*( 3) H 6 0.00000 0.00000 0.00000 110. RY*( 1) H 7 0.00088 0.00087 -0.00001 111. RY*( 2) H 7 0.00006 0.00005 -0.00001 112. RY*( 3) H 7 0.00000 0.00000 0.00000 113. RY*( 1) C 8 0.00284 0.00247 -0.00038 114. RY*( 2) C 8 0.00192 0.00187 -0.00005 115. RY*( 3) C 8 0.00142 0.00150 0.00008 116. RY*( 4) C 8 0.00040 0.00048 0.00007 117. RY*( 5) C 8 0.00031 0.00034 0.00003 118. RY*( 6) C 8 0.00011 0.00011 0.00000 119. RY*( 7) C 8 0.00005 0.00005 0.00000 120. RY*( 8) C 8 0.00003 0.00003 0.00001 121. RY*( 9) C 8 0.00002 0.00001 0.00000 122. RY*(10) C 8 0.00000 0.00000 0.00000 123. RY*(11) C 8 0.00000 0.00001 0.00000 124. RY*(12) C 8 0.00000 0.00000 0.00000 125. RY*( 1) H 9 0.00066 0.00066 0.00000 126. RY*( 2) H 9 0.00006 0.00005 -0.00001 127. RY*( 3) H 9 0.00000 0.00000 0.00000 128. RY*( 1) C10 0.00245 0.00220 -0.00026 129. RY*( 2) C10 0.00137 0.00136 -0.00001 130. RY*( 3) C10 0.00065 0.00062 -0.00004 131. RY*( 4) C10 0.00023 0.00022 -0.00001 132. RY*( 5) C10 0.00015 0.00013 -0.00002 133. RY*( 6) C10 0.00006 0.00007 0.00001 134. RY*( 7) C10 0.00006 0.00005 0.00000 135. RY*( 8) C10 0.00003 0.00003 0.00000 136. RY*( 9) C10 0.00002 0.00002 0.00000 137. RY*(10) C10 0.00000 0.00000 0.00000 138. RY*(11) C10 0.00000 0.00000 0.00000 139. RY*(12) C10 0.00000 0.00000 0.00000 140. RY*( 1) C11 0.01085 0.01061 -0.00024 141. RY*( 2) C11 0.00550 0.00542 -0.00008 142. RY*( 3) C11 0.00076 0.00076 0.00000 143. RY*( 4) C11 0.00071 0.00084 0.00012 144. RY*( 5) C11 0.00019 0.00019 0.00000 145. RY*( 6) C11 0.00012 0.00012 0.00000 146. RY*( 7) C11 0.00008 0.00009 0.00002 147. RY*( 8) C11 0.00004 0.00004 0.00000 148. RY*( 9) C11 0.00000 0.00000 0.00000 149. RY*(10) C11 0.00001 0.00001 0.00000 150. RY*(11) C11 0.00000 0.00000 0.00000 151. RY*(12) C11 0.00000 0.00000 0.00000 152. RY*( 1) H12 0.00033 0.00037 0.00004 153. RY*( 2) H12 0.00007 0.00006 0.00000 154. RY*( 3) H12 0.00000 0.00000 0.00000 155. RY*( 1) N13 0.00433 0.00271 -0.00162 156. RY*( 2) N13 0.00129 0.00110 -0.00019 157. RY*( 3) N13 0.00102 0.00085 -0.00017 158. RY*( 4) N13 0.00032 0.00040 0.00008 159. RY*( 5) N13 0.00011 0.00009 -0.00002 160. RY*( 6) N13 0.00002 0.00002 0.00000 161. RY*( 7) N13 0.00002 0.00002 0.00000 162. RY*( 8) N13 0.00001 0.00001 0.00000 163. RY*( 9) N13 0.00002 0.00001 0.00000 164. RY*(10) N13 0.00000 0.00000 0.00000 165. RY*(11) N13 0.00000 0.00000 0.00000 166. RY*(12) N13 0.00000 0.00000 0.00000 167. RY*( 1) O14 0.00081 0.00080 0.00000 168. RY*( 2) O14 0.00048 0.00047 -0.00001 169. RY*( 3) O14 0.00047 0.00047 0.00000 170. RY*( 4) O14 0.00012 0.00012 0.00000 171. RY*( 5) O14 0.00005 0.00005 0.00000 172. RY*( 6) O14 0.00000 0.00000 0.00000 173. RY*( 7) O14 0.00000 0.00000 0.00000 174. RY*( 8) O14 0.00000 0.00000 0.00000 175. RY*( 9) O14 0.00000 0.00000 0.00000 176. RY*(10) O14 0.00000 0.00000 0.00000 177. RY*(11) O14 0.00000 0.00000 0.00000 178. RY*(12) O14 0.00000 0.00000 0.00000 179. RY*( 1) C15 0.00250 0.00226 -0.00024 180. RY*( 2) C15 0.00155 0.00154 -0.00001 181. RY*( 3) C15 0.00136 0.00133 -0.00002 182. RY*( 4) C15 0.00036 0.00038 0.00002 183. RY*( 5) C15 0.00023 0.00025 0.00002 184. RY*( 6) C15 0.00008 0.00008 0.00000 185. RY*( 7) C15 0.00005 0.00005 0.00000 186. RY*( 8) C15 0.00004 0.00004 0.00000 187. RY*( 9) C15 0.00002 0.00002 0.00000 188. RY*(10) C15 0.00000 0.00000 0.00000 189. RY*(11) C15 0.00000 0.00000 0.00000 190. RY*(12) C15 0.00000 0.00001 0.00000 191. RY*( 1) H16 0.00087 0.00087 0.00001 192. RY*( 2) H16 0.00008 0.00008 0.00000 193. RY*( 3) H16 0.00000 0.00000 0.00000 194. RY*( 1) H17 0.00104 0.00109 0.00005 195. RY*( 2) H17 0.00006 0.00006 0.00000 196. RY*( 3) H17 0.00000 0.00000 0.00000 197. RY*( 1) O18 0.00125 0.00055 -0.00070 198. RY*( 2) O18 0.00075 0.00073 -0.00002 199. RY*( 3) O18 0.00050 0.00045 -0.00005 200. RY*( 4) O18 0.00047 0.00037 -0.00010 201. RY*( 5) O18 0.00011 0.00014 0.00002 202. RY*( 6) O18 0.00000 0.00000 0.00000 203. RY*( 7) O18 0.00000 0.00000 0.00000 204. RY*( 8) O18 0.00000 0.00000 0.00000 205. RY*( 9) O18 0.00000 0.00000 0.00000 206. RY*(10) O18 0.00000 0.00001 0.00000 207. RY*(11) O18 0.00001 0.00001 0.00001 208. RY*(12) O18 0.00000 0.00000 0.00000 209. RY*( 1) N19 0.00364 0.00250 -0.00114 210. RY*( 2) N19 0.00112 0.00094 -0.00018 211. RY*( 3) N19 0.00105 0.00092 -0.00014 212. RY*( 4) N19 0.00034 0.00038 0.00004 213. RY*( 5) N19 0.00006 0.00009 0.00003 214. RY*( 6) N19 0.00002 0.00002 0.00000 215. RY*( 7) N19 0.00001 0.00001 0.00000 216. RY*( 8) N19 0.00000 0.00000 0.00000 217. RY*( 9) N19 0.00000 0.00000 0.00000 218. RY*(10) N19 0.00001 0.00001 0.00000 219. RY*(11) N19 0.00001 0.00001 0.00000 220. RY*(12) N19 0.00000 0.00000 0.00000 221. RY*( 1) C20 0.01057 0.01054 -0.00003 222. RY*( 2) C20 0.00605 0.00605 -0.00001 223. RY*( 3) C20 0.00090 0.00090 0.00000 224. RY*( 4) C20 0.00079 0.00080 0.00000 225. RY*( 5) C20 0.00021 0.00021 0.00000 226. RY*( 6) C20 0.00006 0.00006 0.00000 227. RY*( 7) C20 0.00004 0.00004 0.00000 228. RY*( 8) C20 0.00001 0.00001 0.00000 229. RY*( 9) C20 0.00000 0.00000 0.00000 230. RY*(10) C20 0.00000 0.00000 0.00000 231. RY*(11) C20 0.00001 0.00001 0.00000 232. RY*(12) C20 0.00000 0.00000 0.00000 233. RY*( 1) H21 0.00108 0.00114 0.00005 234. RY*( 2) H21 0.00004 0.00004 0.00000 235. RY*( 3) H21 0.00000 0.00000 0.00000 236. RY*( 1) C22 0.00253 0.00255 0.00003 237. RY*( 2) C22 0.00197 0.00194 -0.00003 238. RY*( 3) C22 0.00089 0.00083 -0.00006 239. RY*( 4) C22 0.00029 0.00026 -0.00003 240. RY*( 5) C22 0.00012 0.00010 -0.00002 241. RY*( 6) C22 0.00004 0.00004 0.00000 242. RY*( 7) C22 0.00004 0.00004 0.00000 243. RY*( 8) C22 0.00004 0.00004 0.00000 244. RY*( 9) C22 0.00004 0.00004 0.00000 245. RY*(10) C22 0.00000 0.00000 0.00000 246. RY*(11) C22 0.00000 0.00000 0.00000 247. RY*(12) C22 0.00000 0.00000 0.00000 248. RY*( 1) C23 0.00977 0.00959 -0.00018 249. RY*( 2) C23 0.00549 0.00525 -0.00024 250. RY*( 3) C23 0.00082 0.00080 -0.00002 251. RY*( 4) C23 0.00058 0.00074 0.00015 252. RY*( 5) C23 0.00022 0.00016 -0.00006 253. RY*( 6) C23 0.00016 0.00017 0.00001 254. RY*( 7) C23 0.00005 0.00007 0.00002 255. RY*( 8) C23 0.00003 0.00004 0.00001 256. RY*( 9) C23 0.00002 0.00002 0.00000 257. RY*(10) C23 0.00000 0.00000 0.00000 258. RY*(11) C23 0.00000 0.00000 0.00000 259. RY*(12) C23 0.00000 0.00001 0.00001 260. RY*( 1) O24 0.00077 0.00078 0.00001 261. RY*( 2) O24 0.00039 0.00038 -0.00001 262. RY*( 3) O24 0.00031 0.00035 0.00005 263. RY*( 4) O24 0.00012 0.00014 0.00002 264. RY*( 5) O24 0.00002 0.00002 0.00000 265. RY*( 6) O24 0.00000 0.00000 0.00000 266. RY*( 7) O24 0.00000 0.00000 0.00000 267. RY*( 8) O24 0.00000 0.00000 0.00000 268. RY*( 9) O24 0.00000 0.00000 0.00000 269. RY*(10) O24 0.00000 0.00000 0.00000 270. RY*(11) O24 0.00000 0.00000 0.00000 271. RY*(12) O24 0.00000 0.00000 0.00000 272. RY*( 1) H25 0.00077 0.00078 0.00001 273. RY*( 2) H25 0.00007 0.00007 -0.00001 274. RY*( 3) H25 0.00000 0.00000 0.00000 275. RY*( 1) C26 0.00266 0.00244 -0.00022 276. RY*( 2) C26 0.00129 0.00128 -0.00001 277. RY*( 3) C26 0.00068 0.00054 -0.00013 278. RY*( 4) C26 0.00037 0.00043 0.00006 279. RY*( 5) C26 0.00016 0.00019 0.00003 280. RY*( 6) C26 0.00008 0.00013 0.00005 281. RY*( 7) C26 0.00004 0.00004 0.00000 282. RY*( 8) C26 0.00004 0.00004 0.00000 283. RY*( 9) C26 0.00003 0.00003 0.00000 284. RY*(10) C26 0.00000 0.00000 0.00000 285. RY*(11) C26 0.00000 0.00000 0.00000 286. RY*(12) C26 0.00000 0.00000 0.00000 287. RY*( 1) O27 0.00075 0.00075 0.00000 288. RY*( 2) O27 0.00047 0.00047 0.00000 289. RY*( 3) O27 0.00036 0.00036 0.00000 290. RY*( 4) O27 0.00010 0.00010 0.00000 291. RY*( 5) O27 0.00001 0.00001 0.00000 292. RY*( 6) O27 0.00000 0.00000 0.00000 293. RY*( 7) O27 0.00000 0.00000 0.00000 294. RY*( 8) O27 0.00000 0.00000 0.00000 295. RY*( 9) O27 0.00000 0.00000 0.00000 296. RY*(10) O27 0.00000 0.00000 0.00000 297. RY*(11) O27 0.00000 0.00000 0.00000 298. RY*(12) O27 0.00000 0.00000 0.00000 299. RY*( 1) H28 0.00052 0.00054 0.00002 300. RY*( 2) H28 0.00003 0.00003 0.00000 301. RY*( 3) H28 0.00000 0.00000 0.00000 302. RY*( 1)Cu29 0.00274 0.00008 -0.00266 303. RY*( 2)Cu29 0.00204 0.00004 -0.00199 304. RY*( 3)Cu29 0.00192 0.00002 -0.00191 305. RY*( 4)Cu29 0.00136 0.00002 -0.00134 306. RY*( 5)Cu29 0.00087 0.00007 -0.00080 307. RY*( 6)Cu29 0.00077 0.00006 -0.00071 308. RY*( 7)Cu29 0.00068 0.00002 -0.00066 309. RY*( 8)Cu29 0.00058 0.00007 -0.00052 310. RY*( 9)Cu29 0.00044 0.00007 -0.00037 311. RY*(10)Cu29 0.00021 0.00003 -0.00018 312. RY*(11)Cu29 0.00013 0.00003 -0.00009 313. RY*(12)Cu29 0.00008 0.00000 -0.00007 314. RY*(13)Cu29 0.00005 0.00002 -0.00003 315. RY*(14)Cu29 0.00005 0.00001 -0.00004 316. RY*(15)Cu29 0.00002 0.00001 -0.00001 317. RY*(16)Cu29 0.00002 0.00002 0.00000 318. RY*(17)Cu29 0.00003 0.00001 -0.00002 319. RY*(18)Cu29 0.00000 0.00000 0.00000 320. RY*(19)Cu29 0.00000 0.00000 0.00000 321. RY*(20)Cu29 0.00000 0.00000 0.00000 322. RY*(21)Cu29 0.00000 0.00000 0.00000 323. RY*(22)Cu29 0.00000 0.00000 0.00000 324. RY*(23)Cu29 0.00000 0.00000 0.00000 325. RY*(24)Cu29 0.00000 0.00000 0.00000 326. RY*(25)Cu29 0.00000 0.00000 0.00000 327. RY*(26)Cu29 0.00000 0.00000 0.00000 328. RY*(27)Cu29 0.00000 0.00000 0.00000 329. RY*(28)Cu29 0.00000 0.00000 0.00000 330. RY*(29)Cu29 0.00000 0.00000 0.00000 331. RY*(30)Cu29 0.00000 0.00000 0.00000 332. RY*(31)Cu29 0.00000 0.00000 0.00000 333. RY*(32)Cu29 0.00000 0.00000 0.00000 334. RY*(33)Cu29 0.00000 0.00000 0.00000 335. RY*(34)Cu29 0.00000 0.00001 0.00000 336. RY*(35)Cu29 0.00000 0.00000 0.00000 337. RY*(36)Cu29 0.00000 0.00000 0.00000 338. RY*(37)Cu29 0.00000 0.00000 0.00000 339. RY*(38)Cu29 0.00000 0.00000 0.00000 340. RY*(39)Cu29 0.00000 0.00000 0.00000 341. RY*(40)Cu29 0.00000 0.00000 0.00000 342. RY*(41)Cu29 0.00000 0.00000 0.00000 343. RY*(42)Cu29 0.00000 0.00000 0.00000 344. RY*(43)Cu29 0.00000 0.00000 0.00000 345. RY*(44)Cu29 0.00000 0.00000 0.00000 346. RY*(45)Cu29 0.00000 0.00000 0.00000 347. RY*(46)Cu29 0.00000 0.00000 0.00000 348. RY*(47)Cu29 0.00000 0.00000 0.00000 349. RY*(48)Cu29 0.00000 0.00000 0.00000 350. RY*(49)Cu29 0.00000 0.00000 0.00000 351. RY*(50)Cu29 0.00000 0.00000 0.00000 352. RY*(51)Cu29 0.00000 0.00000 0.00000 353. RY*( 1) C30 0.00261 0.00250 -0.00011 354. RY*( 2) C30 0.00186 0.00181 -0.00005 355. RY*( 3) C30 0.00041 0.00041 0.00000 356. RY*( 4) C30 0.00036 0.00037 0.00001 357. RY*( 5) C30 0.00015 0.00015 0.00000 358. RY*( 6) C30 0.00008 0.00009 0.00001 359. RY*( 7) C30 0.00005 0.00005 0.00000 360. RY*( 8) C30 0.00002 0.00003 0.00001 361. RY*( 9) C30 0.00000 0.00000 0.00000 362. RY*(10) C30 0.00001 0.00001 0.00000 363. RY*(11) C30 0.00000 0.00000 0.00000 364. RY*(12) C30 0.00000 0.00000 0.00000 365. RY*( 1) H31 0.00131 0.00121 -0.00010 366. RY*( 2) H31 0.00006 0.00007 0.00001 367. RY*( 3) H31 0.00000 0.00001 0.00000 368. RY*( 1) O32 0.00153 0.00050 -0.00103 369. RY*( 2) O32 0.00079 0.00063 -0.00016 370. RY*( 3) O32 0.00063 0.00037 -0.00026 371. RY*( 4) O32 0.00054 0.00050 -0.00004 372. RY*( 5) O32 0.00014 0.00022 0.00008 373. RY*( 6) O32 0.00001 0.00002 0.00001 374. RY*( 7) O32 0.00000 0.00001 0.00001 375. RY*( 8) O32 0.00001 0.00001 0.00000 376. RY*( 9) O32 0.00000 0.00000 0.00000 377. RY*(10) O32 0.00000 0.00000 0.00000 378. RY*(11) O32 0.00000 0.00000 0.00000 379. RY*(12) O32 0.00000 0.00000 0.00000 380. RY*( 1) H33 0.00067 0.00068 0.00000 381. RY*( 2) H33 0.00003 0.00003 0.00000 382. RY*( 3) H33 0.00000 0.00000 0.00000 383. RY*( 1) C34 0.00216 0.00220 0.00004 384. RY*( 2) C34 0.00086 0.00088 0.00003 385. RY*( 3) C34 0.00072 0.00073 0.00000 386. RY*( 4) C34 0.00021 0.00022 0.00001 387. RY*( 5) C34 0.00013 0.00016 0.00003 388. RY*( 6) C34 0.00006 0.00007 0.00001 389. RY*( 7) C34 0.00004 0.00003 -0.00001 390. RY*( 8) C34 0.00004 0.00005 0.00000 391. RY*( 9) C34 0.00000 0.00000 0.00000 392. RY*(10) C34 0.00000 0.00000 0.00000 393. RY*(11) C34 0.00001 0.00002 0.00001 394. RY*(12) C34 0.00000 0.00001 0.00000 395. RY*( 1) H35 0.00040 0.00039 -0.00001 396. RY*( 2) H35 0.00004 0.00004 0.00000 397. RY*( 3) H35 0.00000 0.00000 0.00000 398. RY*( 1) H36 0.00056 0.00055 -0.00001 399. RY*( 2) H36 0.00003 0.00004 0.00001 400. RY*( 3) H36 0.00000 0.00000 0.00000 401. RY*( 1) O37 0.00201 0.00068 -0.00133 402. RY*( 2) O37 0.00089 0.00059 -0.00030 403. RY*( 3) O37 0.00081 0.00048 -0.00033 404. RY*( 4) O37 0.00062 0.00059 -0.00003 405. RY*( 5) O37 0.00019 0.00022 0.00004 406. RY*( 6) O37 0.00002 0.00003 0.00001 407. RY*( 7) O37 0.00000 0.00001 0.00001 408. RY*( 8) O37 0.00001 0.00001 0.00000 409. RY*( 9) O37 0.00000 0.00000 0.00000 410. RY*(10) O37 0.00000 0.00000 0.00000 411. RY*(11) O37 0.00001 0.00001 0.00000 412. RY*(12) O37 0.00000 0.00000 0.00000 413. RY*( 1) C38 0.00885 0.00866 -0.00020 414. RY*( 2) C38 0.00532 0.00482 -0.00050 415. RY*( 3) C38 0.00095 0.00091 -0.00004 416. RY*( 4) C38 0.00053 0.00071 0.00018 417. RY*( 5) C38 0.00018 0.00015 -0.00004 418. RY*( 6) C38 0.00013 0.00013 0.00000 419. RY*( 7) C38 0.00003 0.00004 0.00001 420. RY*( 8) C38 0.00003 0.00006 0.00003 421. RY*( 9) C38 0.00000 0.00000 0.00000 422. RY*(10) C38 0.00000 0.00001 0.00000 423. RY*(11) C38 0.00001 0.00001 0.00000 424. RY*(12) C38 0.00000 0.00001 0.00000 425. RY*( 1) O39 0.00077 0.00077 0.00000 426. RY*( 2) O39 0.00037 0.00036 0.00000 427. RY*( 3) O39 0.00027 0.00031 0.00004 428. RY*( 4) O39 0.00010 0.00012 0.00002 429. RY*( 5) O39 0.00002 0.00002 0.00000 430. RY*( 6) O39 0.00000 0.00000 0.00000 431. RY*( 7) O39 0.00000 0.00000 0.00000 432. RY*( 8) O39 0.00000 0.00000 0.00000 433. RY*( 9) O39 0.00000 0.00000 0.00000 434. RY*(10) O39 0.00000 0.00000 0.00000 435. RY*(11) O39 0.00000 0.00000 0.00000 436. RY*(12) O39 0.00000 0.00000 0.00000 437. BD*( 1) H 1- C 5 0.01131 0.01167 0.00036 438. BD*( 1) H 2- C 8 0.01194 0.01178 -0.00016 439. BD*( 1) O 3- C11 0.02588 0.02658 0.00070 440. BD*( 2) O 3- C11 0.17697 0.17662 -0.00034 441. BD*( 1) H 4- C10 0.01331 0.01390 0.00059 442. BD*( 1) C 5- H 7 0.01669 0.01668 -0.00001 443. BD*( 1) C 5- C10 0.01003 0.00956 -0.00046 444. BD*( 1) C 5- N13 0.01531 0.01489 -0.00042 445. BD*( 1) H 6- C15 0.01148 0.01122 -0.00026 446. BD*( 1) C 8- C11 0.04970 0.04944 -0.00026 447. BD*( 1) C 8- H12 0.00619 0.00613 -0.00006 448. BD*( 1) C 8- N13 0.01497 0.01435 -0.00061 449. BD*( 1) H 9- C10 0.00900 0.00902 0.00002 450. BD*( 1) C10- N19 0.01266 0.01244 -0.00023 451. BD*( 1) C11- O18 0.03190 0.03155 -0.00035 452. BD*( 1) N13- C15 0.01322 0.01291 -0.00031 453. BD*( 1) O14- C20 0.02971 0.02969 -0.00003 454. BD*( 1) C15- H16 0.00910 0.00909 -0.00001 455. BD*( 1) C15- C23 0.04658 0.04604 -0.00054 456. BD*( 1) H17- C22 0.01104 0.01117 0.00014 457. BD*( 1) N19- C22 0.01784 0.01714 -0.00070 458. BD*( 1) N19- C26 0.01386 0.01362 -0.00024 459. BD*( 1) C20- O27 0.02442 0.02442 -0.00001 460. BD*( 2) C20- O27 0.18660 0.18669 0.00009 461. BD*( 1) C20- C30 0.04855 0.04838 -0.00017 462. BD*( 1) H21- C26 0.01518 0.01499 -0.00019 463. BD*( 1) C22- H28 0.00884 0.00898 0.00014 464. BD*( 1) C22- C30 0.00824 0.00829 0.00005 465. BD*( 1) C23- O24 0.02103 0.02181 0.00078 466. BD*( 2) C23- O24 0.16269 0.16124 -0.00145 467. BD*( 1) C23- O32 0.03475 0.03403 -0.00072 468. BD*( 1) H25- C26 0.00944 0.00959 0.00014 469. BD*( 1) C26- C34 0.00903 0.00892 -0.00011 470. BD*( 1) C30- H31 0.00862 0.00714 -0.00148 471. BD*( 1) C30- H33 0.00659 0.00650 -0.00009 472. BD*( 1) C34- H35 0.00803 0.00801 -0.00002 473. BD*( 1) C34- H36 0.00482 0.00484 0.00002 474. BD*( 1) C34- C38 0.04324 0.04307 -0.00017 475. BD*( 1) O37- C38 0.03433 0.03250 -0.00183 476. BD*( 1) C38- O39 0.02227 0.02259 0.00032 477. BD*( 2) C38- O39 0.15978 0.15778 -0.00200 ----------- Beta spin NBO deletions ----------- NEDA: Natural Energy Decomposition Analysis Deletion of the NBO Fock matrix elements between orbitals: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 and orbitals: Orbital occupancies: Orbital No deletions This deletion Change ------------------------------------------------------------------------------ 1. BD ( 1) H 1- C 5 0.98974 0.98974 0.00000 2. BD ( 1) H 2- C 8 0.99053 0.99053 0.00000 3. BD ( 1) O 3- C11 0.99785 0.99785 0.00000 4. BD ( 2) O 3- C11 0.99365 0.99365 0.00000 5. BD ( 1) H 4- C10 0.99077 0.99077 0.00000 6. BD ( 1) C 5- H 7 0.98909 0.98909 0.00000 7. BD ( 1) C 5- C10 0.99291 0.99291 0.00000 8. BD ( 1) C 5- N13 0.99188 0.99188 0.00000 9. BD ( 1) H 6- C15 0.99081 0.99081 0.00000 10. BD ( 1) C 8- C11 0.99418 0.99418 0.00000 11. BD ( 1) C 8- H12 0.98436 0.98436 0.00000 12. BD ( 1) C 8- N13 0.99188 0.99188 0.00000 13. BD ( 1) H 9- C10 0.99073 0.99073 0.00000 14. BD ( 1) C10- N19 0.99080 0.99080 0.00000 15. BD ( 1) C11- O18 0.99599 0.99599 0.00000 16. BD ( 1) N13- C15 0.99150 0.99150 0.00000 17. BD ( 1) O14- C20 0.99769 0.99769 0.00000 18. BD ( 2) O14- C20 0.99363 0.99363 0.00000 19. BD ( 1) C15- H16 0.98423 0.98423 0.00000 20. BD ( 1) C15- C23 0.99358 0.99358 0.00000 21. BD ( 1) H17- C22 0.99060 0.99060 0.00000 22. BD ( 1) N19- C22 0.99298 0.99298 0.00000 23. BD ( 1) N19- C26 0.99174 0.99174 0.00000 24. BD ( 1) C20- O27 0.99783 0.99783 0.00000 25. BD ( 1) C20- C30 0.99263 0.99263 0.00000 26. BD ( 1) H21- C26 0.99168 0.99168 0.00000 27. BD ( 1) C22- H28 0.99134 0.99134 0.00000 28. BD ( 1) C22- C30 0.99162 0.99162 0.00000 29. BD ( 1) C23- O24 0.99725 0.99725 0.00000 30. BD ( 2) C23- O24 0.99367 0.99367 0.00000 31. BD ( 1) C23- O32 0.99530 0.99530 0.00000 32. BD ( 1) H25- C26 0.98868 0.98868 0.00000 33. BD ( 1) C26- C34 0.99295 0.99295 0.00000 34. BD ( 1)Cu29- O32 0.96842 0.96842 0.00000 35. BD ( 1)Cu29- O37 0.97262 0.97262 0.00000 36. BD ( 1) C30- H31 0.98338 0.98338 0.00000 37. BD ( 1) C30- H33 0.99138 0.99138 0.00000 38. BD ( 1) C34- H35 0.98344 0.98344 0.00000 39. BD ( 1) C34- H36 0.98584 0.98584 0.00000 40. BD ( 1) C34- C38 0.99398 0.99398 0.00000 41. BD ( 1) O37- C38 0.99401 0.99401 0.00000 42. BD ( 2) O37- C38 0.91284 0.91284 0.00000 43. BD ( 1) C38- O39 0.94819 0.94819 0.00000 44. BD ( 2) C38- O39 0.88842 0.88842 0.00000 45. CR ( 1)Cu29 0.99944 0.99944 0.00000 46. CR ( 2)Cu29 0.99978 0.99978 0.00000 47. CR ( 3)Cu29 0.99978 0.99978 0.00000 48. CR ( 4)Cu29 0.99972 0.99972 0.00000 49. LP ( 1) O 3 0.98858 0.98858 0.00000 50. LP ( 2) O 3 0.94148 0.94148 0.00000 51. LP ( 1) N13 0.84891 0.84891 0.00000 52. LP ( 1) O14 0.98497 0.98497 0.00000 53. LP ( 2) O14 0.94397 0.94397 0.00000 54. LP ( 1) O18 0.97968 0.97968 0.00000 55. LP ( 2) O18 0.93790 0.93790 0.00000 56. LP ( 3) O18 0.81791 0.81791 0.00000 57. LP ( 1) N19 0.87713 0.87713 0.00000 58. LP ( 1) O24 0.98866 0.98866 0.00000 59. LP ( 2) O24 0.93231 0.93231 0.00000 60. LP ( 1) O27 0.98823 0.98823 0.00000 61. LP ( 2) O27 0.94655 0.94655 0.00000 62. LP ( 3) O27 0.77529 0.77529 0.00000 63. LP ( 1)Cu29 0.99817 0.99817 0.00000 64. LP ( 2)Cu29 0.99760 0.99760 0.00000 65. LP ( 3)Cu29 0.99728 0.99728 0.00000 66. LP ( 4)Cu29 0.99542 0.99542 0.00000 67. LP ( 1) O32 0.97929 0.97929 0.00000 68. LP ( 2) O32 0.83122 0.83122 0.00000 69. LP ( 1) O37 0.97363 0.97363 0.00000 70. LP ( 1) O39 0.98866 0.98866 0.00000 71. LP ( 2) O39 0.93792 0.93792 0.00000 72. RY*( 1) H 1 0.00051 0.00051 0.00000 73. RY*( 2) H 1 0.00002 0.00002 0.00000 74. RY*( 3) H 1 0.00000 0.00000 0.00000 75. RY*( 1) H 2 0.00093 0.00093 0.00000 76. RY*( 2) H 2 0.00004 0.00004 0.00000 77. RY*( 3) H 2 0.00000 0.00000 0.00000 78. RY*( 1) O 3 0.00074 0.00074 0.00000 79. RY*( 2) O 3 0.00042 0.00042 0.00000 80. RY*( 3) O 3 0.00033 0.00033 0.00000 81. RY*( 4) O 3 0.00009 0.00009 0.00000 82. RY*( 5) O 3 0.00002 0.00002 0.00000 83. RY*( 6) O 3 0.00000 0.00000 0.00000 84. RY*( 7) O 3 0.00000 0.00000 0.00000 85. RY*( 8) O 3 0.00000 0.00000 0.00000 86. RY*( 9) O 3 0.00000 0.00000 0.00000 87. RY*(10) O 3 0.00000 0.00000 0.00000 88. RY*(11) O 3 0.00000 0.00000 0.00000 89. RY*(12) O 3 0.00000 0.00000 0.00000 90. RY*( 1) H 4 0.00073 0.00073 0.00000 91. RY*( 2) H 4 0.00003 0.00003 0.00000 92. RY*( 3) H 4 0.00000 0.00000 0.00000 93. RY*( 1) C 5 0.00294 0.00294 0.00000 94. RY*( 2) C 5 0.00145 0.00145 0.00000 95. RY*( 3) C 5 0.00065 0.00065 0.00000 96. RY*( 4) C 5 0.00040 0.00040 0.00000 97. RY*( 5) C 5 0.00017 0.00017 0.00000 98. RY*( 6) C 5 0.00007 0.00007 0.00000 99. RY*( 7) C 5 0.00007 0.00007 0.00000 100. RY*( 8) C 5 0.00003 0.00003 0.00000 101. RY*( 9) C 5 0.00002 0.00002 0.00000 102. RY*(10) C 5 0.00000 0.00000 0.00000 103. RY*(11) C 5 0.00000 0.00000 0.00000 104. RY*(12) C 5 0.00000 0.00000 0.00000 105. RY*( 1) H 6 0.00075 0.00075 0.00000 106. RY*( 2) H 6 0.00004 0.00004 0.00000 107. RY*( 3) H 6 0.00000 0.00000 0.00000 108. RY*( 1) H 7 0.00088 0.00088 0.00000 109. RY*( 2) H 7 0.00006 0.00006 0.00000 110. RY*( 3) H 7 0.00000 0.00000 0.00000 111. RY*( 1) C 8 0.00267 0.00267 0.00000 112. RY*( 2) C 8 0.00190 0.00190 0.00000 113. RY*( 3) C 8 0.00140 0.00140 0.00000 114. RY*( 4) C 8 0.00041 0.00041 0.00000 115. RY*( 5) C 8 0.00031 0.00031 0.00000 116. RY*( 6) C 8 0.00011 0.00011 0.00000 117. RY*( 7) C 8 0.00005 0.00005 0.00000 118. RY*( 8) C 8 0.00003 0.00003 0.00000 119. RY*( 9) C 8 0.00002 0.00002 0.00000 120. RY*(10) C 8 0.00000 0.00000 0.00000 121. RY*(11) C 8 0.00000 0.00000 0.00000 122. RY*(12) C 8 0.00000 0.00000 0.00000 123. RY*( 1) H 9 0.00066 0.00066 0.00000 124. RY*( 2) H 9 0.00006 0.00006 0.00000 125. RY*( 3) H 9 0.00000 0.00000 0.00000 126. RY*( 1) C10 0.00240 0.00240 0.00000 127. RY*( 2) C10 0.00138 0.00138 0.00000 128. RY*( 3) C10 0.00064 0.00064 0.00000 129. RY*( 4) C10 0.00024 0.00024 0.00000 130. RY*( 5) C10 0.00015 0.00015 0.00000 131. RY*( 6) C10 0.00006 0.00006 0.00000 132. RY*( 7) C10 0.00006 0.00006 0.00000 133. RY*( 8) C10 0.00003 0.00003 0.00000 134. RY*( 9) C10 0.00002 0.00002 0.00000 135. RY*(10) C10 0.00000 0.00000 0.00000 136. RY*(11) C10 0.00000 0.00000 0.00000 137. RY*(12) C10 0.00000 0.00000 0.00000 138. RY*( 1) C11 0.01085 0.01085 0.00000 139. RY*( 2) C11 0.00550 0.00550 0.00000 140. RY*( 3) C11 0.00076 0.00076 0.00000 141. RY*( 4) C11 0.00072 0.00072 0.00000 142. RY*( 5) C11 0.00018 0.00018 0.00000 143. RY*( 6) C11 0.00012 0.00012 0.00000 144. RY*( 7) C11 0.00008 0.00008 0.00000 145. RY*( 8) C11 0.00004 0.00004 0.00000 146. RY*( 9) C11 0.00000 0.00000 0.00000 147. RY*(10) C11 0.00001 0.00001 0.00000 148. RY*(11) C11 0.00000 0.00000 0.00000 149. RY*(12) C11 0.00000 0.00000 0.00000 150. RY*( 1) H12 0.00034 0.00034 0.00000 151. RY*( 2) H12 0.00007 0.00007 0.00000 152. RY*( 3) H12 0.00000 0.00000 0.00000 153. RY*( 1) N13 0.00405 0.00405 0.00000 154. RY*( 2) N13 0.00133 0.00133 0.00000 155. RY*( 3) N13 0.00107 0.00107 0.00000 156. RY*( 4) N13 0.00031 0.00031 0.00000 157. RY*( 5) N13 0.00008 0.00008 0.00000 158. RY*( 6) N13 0.00002 0.00002 0.00000 159. RY*( 7) N13 0.00001 0.00001 0.00000 160. RY*( 8) N13 0.00002 0.00002 0.00000 161. RY*( 9) N13 0.00002 0.00002 0.00000 162. RY*(10) N13 0.00000 0.00000 0.00000 163. RY*(11) N13 0.00000 0.00000 0.00000 164. RY*(12) N13 0.00000 0.00000 0.00000 165. RY*( 1) O14 0.00081 0.00081 0.00000 166. RY*( 2) O14 0.00051 0.00051 0.00000 167. RY*( 3) O14 0.00048 0.00048 0.00000 168. RY*( 4) O14 0.00012 0.00012 0.00000 169. RY*( 5) O14 0.00005 0.00005 0.00000 170. RY*( 6) O14 0.00000 0.00000 0.00000 171. RY*( 7) O14 0.00000 0.00000 0.00000 172. RY*( 8) O14 0.00000 0.00000 0.00000 173. RY*( 9) O14 0.00000 0.00000 0.00000 174. RY*(10) O14 0.00000 0.00000 0.00000 175. RY*(11) O14 0.00000 0.00000 0.00000 176. RY*(12) O14 0.00000 0.00000 0.00000 177. RY*( 1) C15 0.00237 0.00237 0.00000 178. RY*( 2) C15 0.00148 0.00148 0.00000 179. RY*( 3) C15 0.00135 0.00135 0.00000 180. RY*( 4) C15 0.00037 0.00037 0.00000 181. RY*( 5) C15 0.00023 0.00023 0.00000 182. RY*( 6) C15 0.00008 0.00008 0.00000 183. RY*( 7) C15 0.00005 0.00005 0.00000 184. RY*( 8) C15 0.00005 0.00005 0.00000 185. RY*( 9) C15 0.00002 0.00002 0.00000 186. RY*(10) C15 0.00000 0.00000 0.00000 187. RY*(11) C15 0.00000 0.00000 0.00000 188. RY*(12) C15 0.00000 0.00000 0.00000 189. RY*( 1) H16 0.00087 0.00087 0.00000 190. RY*( 2) H16 0.00008 0.00008 0.00000 191. RY*( 3) H16 0.00000 0.00000 0.00000 192. RY*( 1) H17 0.00101 0.00101 0.00000 193. RY*( 2) H17 0.00007 0.00007 0.00000 194. RY*( 3) H17 0.00000 0.00000 0.00000 195. RY*( 1) O18 0.00127 0.00127 0.00000 196. RY*( 2) O18 0.00075 0.00075 0.00000 197. RY*( 3) O18 0.00050 0.00050 0.00000 198. RY*( 4) O18 0.00046 0.00046 0.00000 199. RY*( 5) O18 0.00011 0.00011 0.00000 200. RY*( 6) O18 0.00000 0.00000 0.00000 201. RY*( 7) O18 0.00000 0.00000 0.00000 202. RY*( 8) O18 0.00000 0.00000 0.00000 203. RY*( 9) O18 0.00000 0.00000 0.00000 204. RY*(10) O18 0.00000 0.00000 0.00000 205. RY*(11) O18 0.00001 0.00001 0.00000 206. RY*(12) O18 0.00000 0.00000 0.00000 207. RY*( 1) N19 0.00360 0.00360 0.00000 208. RY*( 2) N19 0.00116 0.00116 0.00000 209. RY*( 3) N19 0.00108 0.00108 0.00000 210. RY*( 4) N19 0.00032 0.00032 0.00000 211. RY*( 5) N19 0.00005 0.00005 0.00000 212. RY*( 6) N19 0.00001 0.00001 0.00000 213. RY*( 7) N19 0.00001 0.00001 0.00000 214. RY*( 8) N19 0.00000 0.00000 0.00000 215. RY*( 9) N19 0.00000 0.00000 0.00000 216. RY*(10) N19 0.00001 0.00001 0.00000 217. RY*(11) N19 0.00001 0.00001 0.00000 218. RY*(12) N19 0.00000 0.00000 0.00000 219. RY*( 1) C20 0.01057 0.01057 0.00000 220. RY*( 2) C20 0.00606 0.00606 0.00000 221. RY*( 3) C20 0.00090 0.00090 0.00000 222. RY*( 4) C20 0.00080 0.00080 0.00000 223. RY*( 5) C20 0.00022 0.00022 0.00000 224. RY*( 6) C20 0.00006 0.00006 0.00000 225. RY*( 7) C20 0.00004 0.00004 0.00000 226. RY*( 8) C20 0.00001 0.00001 0.00000 227. RY*( 9) C20 0.00000 0.00000 0.00000 228. RY*(10) C20 0.00000 0.00000 0.00000 229. RY*(11) C20 0.00001 0.00001 0.00000 230. RY*(12) C20 0.00000 0.00000 0.00000 231. RY*( 1) H21 0.00105 0.00105 0.00000 232. RY*( 2) H21 0.00003 0.00003 0.00000 233. RY*( 3) H21 0.00000 0.00000 0.00000 234. RY*( 1) C22 0.00251 0.00251 0.00000 235. RY*( 2) C22 0.00194 0.00194 0.00000 236. RY*( 3) C22 0.00089 0.00089 0.00000 237. RY*( 4) C22 0.00029 0.00029 0.00000 238. RY*( 5) C22 0.00013 0.00013 0.00000 239. RY*( 6) C22 0.00004 0.00004 0.00000 240. RY*( 7) C22 0.00004 0.00004 0.00000 241. RY*( 8) C22 0.00004 0.00004 0.00000 242. RY*( 9) C22 0.00004 0.00004 0.00000 243. RY*(10) C22 0.00000 0.00000 0.00000 244. RY*(11) C22 0.00000 0.00000 0.00000 245. RY*(12) C22 0.00000 0.00000 0.00000 246. RY*( 1) C23 0.00931 0.00931 0.00000 247. RY*( 2) C23 0.00546 0.00546 0.00000 248. RY*( 3) C23 0.00082 0.00082 0.00000 249. RY*( 4) C23 0.00061 0.00061 0.00000 250. RY*( 5) C23 0.00020 0.00020 0.00000 251. RY*( 6) C23 0.00016 0.00016 0.00000 252. RY*( 7) C23 0.00005 0.00005 0.00000 253. RY*( 8) C23 0.00003 0.00003 0.00000 254. RY*( 9) C23 0.00002 0.00002 0.00000 255. RY*(10) C23 0.00000 0.00000 0.00000 256. RY*(11) C23 0.00000 0.00000 0.00000 257. RY*(12) C23 0.00000 0.00000 0.00000 258. RY*( 1) O24 0.00077 0.00077 0.00000 259. RY*( 2) O24 0.00041 0.00041 0.00000 260. RY*( 3) O24 0.00029 0.00029 0.00000 261. RY*( 4) O24 0.00011 0.00011 0.00000 262. RY*( 5) O24 0.00002 0.00002 0.00000 263. RY*( 6) O24 0.00000 0.00000 0.00000 264. RY*( 7) O24 0.00000 0.00000 0.00000 265. RY*( 8) O24 0.00000 0.00000 0.00000 266. RY*( 9) O24 0.00000 0.00000 0.00000 267. RY*(10) O24 0.00000 0.00000 0.00000 268. RY*(11) O24 0.00000 0.00000 0.00000 269. RY*(12) O24 0.00000 0.00000 0.00000 270. RY*( 1) H25 0.00077 0.00077 0.00000 271. RY*( 2) H25 0.00008 0.00008 0.00000 272. RY*( 3) H25 0.00000 0.00000 0.00000 273. RY*( 1) C26 0.00246 0.00246 0.00000 274. RY*( 2) C26 0.00127 0.00127 0.00000 275. RY*( 3) C26 0.00072 0.00072 0.00000 276. RY*( 4) C26 0.00039 0.00039 0.00000 277. RY*( 5) C26 0.00016 0.00016 0.00000 278. RY*( 6) C26 0.00008 0.00008 0.00000 279. RY*( 7) C26 0.00004 0.00004 0.00000 280. RY*( 8) C26 0.00004 0.00004 0.00000 281. RY*( 9) C26 0.00003 0.00003 0.00000 282. RY*(10) C26 0.00000 0.00000 0.00000 283. RY*(11) C26 0.00000 0.00000 0.00000 284. RY*(12) C26 0.00000 0.00000 0.00000 285. RY*( 1) O27 0.00075 0.00075 0.00000 286. RY*( 2) O27 0.00044 0.00044 0.00000 287. RY*( 3) O27 0.00036 0.00036 0.00000 288. RY*( 4) O27 0.00010 0.00010 0.00000 289. RY*( 5) O27 0.00001 0.00001 0.00000 290. RY*( 6) O27 0.00000 0.00000 0.00000 291. RY*( 7) O27 0.00000 0.00000 0.00000 292. RY*( 8) O27 0.00000 0.00000 0.00000 293. RY*( 9) O27 0.00000 0.00000 0.00000 294. RY*(10) O27 0.00000 0.00000 0.00000 295. RY*(11) O27 0.00000 0.00000 0.00000 296. RY*(12) O27 0.00000 0.00000 0.00000 297. RY*( 1) H28 0.00049 0.00049 0.00000 298. RY*( 2) H28 0.00003 0.00003 0.00000 299. RY*( 3) H28 0.00000 0.00000 0.00000 300. RY*( 1)Cu29 0.00391 0.00391 0.00000 301. RY*( 2)Cu29 0.00210 0.00210 0.00000 302. RY*( 3)Cu29 0.00197 0.00197 0.00000 303. RY*( 4)Cu29 0.00192 0.00192 0.00000 304. RY*( 5)Cu29 0.00102 0.00102 0.00000 305. RY*( 6)Cu29 0.00082 0.00082 0.00000 306. RY*( 7)Cu29 0.00060 0.00060 0.00000 307. RY*( 8)Cu29 0.00050 0.00050 0.00000 308. RY*( 9)Cu29 0.00021 0.00021 0.00000 309. RY*(10)Cu29 0.00014 0.00014 0.00000 310. RY*(11)Cu29 0.00010 0.00010 0.00000 311. RY*(12)Cu29 0.00007 0.00007 0.00000 312. RY*(13)Cu29 0.00005 0.00005 0.00000 313. RY*(14)Cu29 0.00005 0.00005 0.00000 314. RY*(15)Cu29 0.00002 0.00002 0.00000 315. RY*(16)Cu29 0.00002 0.00002 0.00000 316. RY*(17)Cu29 0.00002 0.00002 0.00000 317. RY*(18)Cu29 0.00000 0.00000 0.00000 318. RY*(19)Cu29 0.00000 0.00000 0.00000 319. RY*(20)Cu29 0.00000 0.00000 0.00000 320. RY*(21)Cu29 0.00000 0.00000 0.00000 321. RY*(22)Cu29 0.00000 0.00000 0.00000 322. RY*(23)Cu29 0.00000 0.00000 0.00000 323. RY*(24)Cu29 0.00000 0.00000 0.00000 324. RY*(25)Cu29 0.00000 0.00000 0.00000 325. RY*(26)Cu29 0.00000 0.00000 0.00000 326. RY*(27)Cu29 0.00000 0.00000 0.00000 327. RY*(28)Cu29 0.00000 0.00000 0.00000 328. RY*(29)Cu29 0.00000 0.00000 0.00000 329. RY*(30)Cu29 0.00000 0.00000 0.00000 330. RY*(31)Cu29 0.00000 0.00000 0.00000 331. RY*(32)Cu29 0.00000 0.00000 0.00000 332. RY*(33)Cu29 0.00000 0.00000 0.00000 333. RY*(34)Cu29 0.00000 0.00000 0.00000 334. RY*(35)Cu29 0.00000 0.00000 0.00000 335. RY*(36)Cu29 0.00000 0.00000 0.00000 336. RY*(37)Cu29 0.00000 0.00000 0.00000 337. RY*(38)Cu29 0.00000 0.00000 0.00000 338. RY*(39)Cu29 0.00000 0.00000 0.00000 339. RY*(40)Cu29 0.00000 0.00000 0.00000 340. RY*(41)Cu29 0.00000 0.00000 0.00000 341. RY*(42)Cu29 0.00000 0.00000 0.00000 342. RY*(43)Cu29 0.00000 0.00000 0.00000 343. RY*(44)Cu29 0.00000 0.00000 0.00000 344. RY*(45)Cu29 0.00000 0.00000 0.00000 345. RY*(46)Cu29 0.00000 0.00000 0.00000 346. RY*(47)Cu29 0.00000 0.00000 0.00000 347. RY*(48)Cu29 0.00000 0.00000 0.00000 348. RY*(49)Cu29 0.00000 0.00000 0.00000 349. RY*(50)Cu29 0.00000 0.00000 0.00000 350. RY*(51)Cu29 0.00000 0.00000 0.00000 351. RY*( 1) C30 0.00262 0.00262 0.00000 352. RY*( 2) C30 0.00187 0.00187 0.00000 353. RY*( 3) C30 0.00041 0.00041 0.00000 354. RY*( 4) C30 0.00036 0.00036 0.00000 355. RY*( 5) C30 0.00015 0.00015 0.00000 356. RY*( 6) C30 0.00008 0.00008 0.00000 357. RY*( 7) C30 0.00005 0.00005 0.00000 358. RY*( 8) C30 0.00002 0.00002 0.00000 359. RY*( 9) C30 0.00000 0.00000 0.00000 360. RY*(10) C30 0.00001 0.00001 0.00000 361. RY*(11) C30 0.00000 0.00000 0.00000 362. RY*(12) C30 0.00000 0.00000 0.00000 363. RY*( 1) H31 0.00137 0.00137 0.00000 364. RY*( 2) H31 0.00006 0.00006 0.00000 365. RY*( 3) H31 0.00000 0.00000 0.00000 366. RY*( 1) O32 0.00094 0.00094 0.00000 367. RY*( 2) O32 0.00071 0.00071 0.00000 368. RY*( 3) O32 0.00057 0.00057 0.00000 369. RY*( 4) O32 0.00052 0.00052 0.00000 370. RY*( 5) O32 0.00013 0.00013 0.00000 371. RY*( 6) O32 0.00000 0.00000 0.00000 372. RY*( 7) O32 0.00001 0.00001 0.00000 373. RY*( 8) O32 0.00001 0.00001 0.00000 374. RY*( 9) O32 0.00000 0.00000 0.00000 375. RY*(10) O32 0.00000 0.00000 0.00000 376. RY*(11) O32 0.00000 0.00000 0.00000 377. RY*(12) O32 0.00000 0.00000 0.00000 378. RY*( 1) H33 0.00068 0.00068 0.00000 379. RY*( 2) H33 0.00003 0.00003 0.00000 380. RY*( 3) H33 0.00000 0.00000 0.00000 381. RY*( 1) C34 0.00214 0.00214 0.00000 382. RY*( 2) C34 0.00087 0.00087 0.00000 383. RY*( 3) C34 0.00072 0.00072 0.00000 384. RY*( 4) C34 0.00021 0.00021 0.00000 385. RY*( 5) C34 0.00013 0.00013 0.00000 386. RY*( 6) C34 0.00007 0.00007 0.00000 387. RY*( 7) C34 0.00004 0.00004 0.00000 388. RY*( 8) C34 0.00005 0.00005 0.00000 389. RY*( 9) C34 0.00000 0.00000 0.00000 390. RY*(10) C34 0.00000 0.00000 0.00000 391. RY*(11) C34 0.00001 0.00001 0.00000 392. RY*(12) C34 0.00000 0.00000 0.00000 393. RY*( 1) H35 0.00040 0.00040 0.00000 394. RY*( 2) H35 0.00004 0.00004 0.00000 395. RY*( 3) H35 0.00000 0.00000 0.00000 396. RY*( 1) H36 0.00056 0.00056 0.00000 397. RY*( 2) H36 0.00004 0.00004 0.00000 398. RY*( 3) H36 0.00000 0.00000 0.00000 399. RY*( 1) O37 0.00091 0.00091 0.00000 400. RY*( 2) O37 0.00081 0.00081 0.00000 401. RY*( 3) O37 0.00073 0.00073 0.00000 402. RY*( 4) O37 0.00052 0.00052 0.00000 403. RY*( 5) O37 0.00018 0.00018 0.00000 404. RY*( 6) O37 0.00000 0.00000 0.00000 405. RY*( 7) O37 0.00000 0.00000 0.00000 406. RY*( 8) O37 0.00001 0.00001 0.00000 407. RY*( 9) O37 0.00000 0.00000 0.00000 408. RY*(10) O37 0.00001 0.00001 0.00000 409. RY*(11) O37 0.00001 0.00001 0.00000 410. RY*(12) O37 0.00000 0.00000 0.00000 411. RY*( 1) C38 0.00807 0.00807 0.00000 412. RY*( 2) C38 0.00526 0.00526 0.00000 413. RY*( 3) C38 0.00058 0.00058 0.00000 414. RY*( 4) C38 0.00028 0.00028 0.00000 415. RY*( 5) C38 0.00017 0.00017 0.00000 416. RY*( 6) C38 0.00008 0.00008 0.00000 417. RY*( 7) C38 0.00002 0.00002 0.00000 418. RY*( 8) C38 0.00003 0.00003 0.00000 419. RY*( 9) C38 0.00000 0.00000 0.00000 420. RY*(10) C38 0.00000 0.00000 0.00000 421. RY*(11) C38 0.00000 0.00000 0.00000 422. RY*( 1) O39 0.00077 0.00077 0.00000 423. RY*( 2) O39 0.00038 0.00038 0.00000 424. RY*( 3) O39 0.00025 0.00025 0.00000 425. RY*( 4) O39 0.00009 0.00009 0.00000 426. RY*( 5) O39 0.00002 0.00002 0.00000 427. RY*( 6) O39 0.00000 0.00000 0.00000 428. RY*( 7) O39 0.00000 0.00000 0.00000 429. RY*( 8) O39 0.00000 0.00000 0.00000 430. RY*( 9) O39 0.00000 0.00000 0.00000 431. RY*(10) O39 0.00000 0.00000 0.00000 432. RY*(11) O39 0.00000 0.00000 0.00000 433. RY*(12) O39 0.00000 0.00000 0.00000 434. BD*( 1) H 1- C 5 0.01083 0.01083 0.00000 435. BD*( 1) H 2- C 8 0.01126 0.01126 0.00000 436. BD*( 1) O 3- C11 0.02588 0.02588 0.00000 437. BD*( 2) O 3- C11 0.17812 0.17812 0.00000 438. BD*( 1) H 4- C10 0.01325 0.01325 0.00000 439. BD*( 1) C 5- H 7 0.01670 0.01670 0.00000 440. BD*( 1) C 5- C10 0.00811 0.00811 0.00000 441. BD*( 1) C 5- N13 0.01599 0.01599 0.00000 442. BD*( 1) H 6- C15 0.01123 0.01123 0.00000 443. BD*( 1) C 8- C11 0.04933 0.04933 0.00000 444. BD*( 1) C 8- H12 0.00621 0.00621 0.00000 445. BD*( 1) C 8- N13 0.01510 0.01510 0.00000 446. BD*( 1) H 9- C10 0.00903 0.00903 0.00000 447. BD*( 1) C10- N19 0.01321 0.01321 0.00000 448. BD*( 1) C11- O18 0.04026 0.04026 0.00000 449. BD*( 1) N13- C15 0.01323 0.01323 0.00000 450. BD*( 1) O14- C20 0.03011 0.03011 0.00000 451. BD*( 2) O14- C20 0.22849 0.22849 0.00000 452. BD*( 1) C15- H16 0.00912 0.00912 0.00000 453. BD*( 1) C15- C23 0.04547 0.04547 0.00000 454. BD*( 1) H17- C22 0.01081 0.01081 0.00000 455. BD*( 1) N19- C22 0.02132 0.02132 0.00000 456. BD*( 1) N19- C26 0.01391 0.01391 0.00000 457. BD*( 1) C20- O27 0.02457 0.02457 0.00000 458. BD*( 1) C20- C30 0.04853 0.04853 0.00000 459. BD*( 1) H21- C26 0.01533 0.01533 0.00000 460. BD*( 1) C22- H28 0.00863 0.00863 0.00000 461. BD*( 1) C22- C30 0.00780 0.00780 0.00000 462. BD*( 1) C23- O24 0.02253 0.02253 0.00000 463. BD*( 2) C23- O24 0.16506 0.16506 0.00000 464. BD*( 1) C23- O32 0.04731 0.04731 0.00000 465. BD*( 1) H25- C26 0.00942 0.00942 0.00000 466. BD*( 1) C26- C34 0.00868 0.00868 0.00000 467. BD*( 1)Cu29- O32 0.13811 0.13811 0.00000 468. BD*( 1)Cu29- O37 0.13880 0.13880 0.00000 469. BD*( 1) C30- H31 0.00907 0.00907 0.00000 470. BD*( 1) C30- H33 0.00662 0.00662 0.00000 471. BD*( 1) C34- H35 0.00806 0.00806 0.00000 472. BD*( 1) C34- H36 0.00497 0.00497 0.00000 473. BD*( 1) C34- C38 0.04372 0.04372 0.00000 474. BD*( 1) O37- C38 0.03834 0.03834 0.00000 475. BD*( 2) O37- C38 0.14065 0.14065 0.00000 476. BD*( 1) C38- O39 0.04501 0.04501 0.00000 477. BD*( 2) C38- O39 0.08597 0.08597 0.00000 NEXT STEP: Evaluate the energy of the new density matrix that has been constructed from the deleted NBO Fock matrix by doing one SCF cycle. ------------------------------------------------------------------------------ DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED 1 0 -421.713029736 -421.713029736 0.828197846 0.000000000 1622029446 422579474 SCF IS UNCONVERGED, TOO MANY ITERATIONS TIME TO FORM FOCK OPERATORS= 89.7 SECONDS ( 89.7 SEC/ITER) OF THE ABOVE TIME, DFT PART= 23.7 SECONDS ( 23.7 SEC/ITER) FOCK TIME ON FIRST ITERATION= 89.7, LAST ITERATION= 89.7 TIME TO SOLVE SCF EQUATIONS= 0.5 SECONDS ( 0.5 SEC/ITER) FINAL ENERGY IS 0.0000000000 AFTER 1 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -64.5027377096 INTEGRATED TOTAL ELECTRON NUMBER IS 143.0001507039 -------------------- SPIN SZ = 0.500 S-SQUARED = 0.759 -------------------- WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! ...... END OF UDFT CALCULATION ...... CPU TIME: STEP = 169.94 , TOTAL = 1863.3 SECONDS ( 31.1 MIN) WALL CLOCK TIME: STEP = 170.21 , TOTAL = 1865.0 SECONDS ( 31.1 MIN) CPU UTILIZATION: STEP = 99.84%, TOTAL = 99.91% ------------------------------------------------------------------------------ Energy of deletion : -421.713029736 Total SCF energy : -421.856660886 ------------------- Energy change : 0.143631 a.u., 90.130 kcal/mol ------------------------------------------------------------------------------ NEDA is not applicable. Different fragments for alpha/beta spins. CPU TIME: STEP = 3.25 , TOTAL = 1866.6 SECONDS ( 31.1 MIN) WALL CLOCK TIME: STEP = 3.27 , TOTAL = 1868.2 SECONDS ( 31.1 MIN) CPU UTILIZATION: STEP = 99.46%, TOTAL = 99.91% 8557278 WORDS OF DYNAMIC MEMORY USED WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! EXECUTION OF PC GAMESS TERMINATED ABNORMALLY AT 23:48:10 LT 13-OCT-2009 From owner-chemistry@ccl.net Wed Oct 14 09:54:00 2009 From: "Noel M O Boyle baoilleach#%#gmail.com" To: CCL Subject: CCL: Final Call for Papers: Visual Analysis of Chem. Data: ACS Spring 2010 Message-Id: <-40461-091014095005-26034-I0n5Hm8VsIH6pEEkWXOe1A\a/server.ccl.net> X-Original-From: "Noel M O Boyle" Date: Wed, 14 Oct 2009 09:50:02 -0400 Sent to CCL by: "Noel M O Boyle" [baoilleach\a/gmail.com] Final Call for Papers: Visual Analysis of Chemical Data 239th ACS National Meeting San Francisco, March 21-25, 2010 CINF Division ---------------------------------- Dear Colleagues, The submission deadline of 19th Oct is approaching for an upcoming symposium focusing on innovative methods for visual representation and analysis of chemical data. Just as Edward Tufte has championed maximizing clarity and information content in statistical graphics, there is a need for methods to display chemical information that will maximize understanding, and allow rapid analysis and decision making. We invite you to submit contributions that address various aspects of visualization of chemical data (such as structures, SAR data, literature, patents) including, but not limited to, the following topics: * With an ever increasing pool of descriptors, along with new and more sophisticated machine learning methods, QSAR models are becoming more difficult to interpret. How can information on model reliability, the presence of activity cliffs, and the range of applicability of a model and other relevant model properties be easily depicted? * Recently, virtual worlds 3D such as Second Life have presented new opportunities and challenges for the representation of chemical data. What is the potential of such a medium in education and communicating with the chemistry community? * Social software allows for rapid and convenient sharing of chemical data. Examples include Google Spreadsheets, ManyEyes, DabbleDB, and wikis, including Wikipedia. What are the implications for chemical research and education? * The visualization of the contents of large chemical datasets presents particular problems. How can an overview of the dataset be visualized so that it presents both the nature of the contents as well as the degree of diversity and similarity within the dataset? How can different datasets be visually compared? * Depicting 3D chemical information in 2D involves a loss of information. However, innovative 2D visualization methods can restore the most relevant information. * Chemical information comprises a diverse array of data types including chemical structures and diagrams (2D and 3D), associated assay results, conformations, QSAR models and their predictions. The visualization and integration of all these data into a single interface that aids interpretation and analysis is a continuing challenge. We would also like to point out that sponsorship opportunities are available. The abstract submission system at http://abstracts.acs.org/chem/239nm is open for submissions until 19th October. Please contact Andrew, Jean-Claude or myself if you have any questions. Yours sincerely, Noel O'Boyle On behalf of the symposium organizers: Dr. Jean-Claude Bradley, Drexel University, PA bradlejc||drexel.edu Dr. Andrew Lang, Oral Roberts University, OK alang||oru.edu Dr. Noel OBoyle, University College Cork, Ireland n.oboyle||ucc.ie From owner-chemistry@ccl.net Wed Oct 14 11:30:01 2009 From: "andras.borosy_._givaudan.com" To: CCL Subject: CCL: My favourite quotation by Leonardo da Vinci Message-Id: <-40462-091014112843-27780-VnuubneqKp0u71cLiWQJbA-#-server.ccl.net> X-Original-From: andras.borosy-.-givaudan.com Content-Type: multipart/alternative; boundary="=_alternative 00520C56C125764F_=" Date: Wed, 14 Oct 2009 16:56:10 +0200 MIME-Version: 1.0 Sent to CCL by: andras.borosy[]givaudan.com This is a multipart message in MIME format. --=_alternative 00520C56C125764F_= Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: base64 RGVhciBDb2xsZWFndWVzLA0KDQrigJxDb2xvcm8gaSBxdWFsaSBzb25vIGlubmFtb3JhdGkgZGVs bGEgcHJhdGljYSBzZW56YSBsYSB0ZW9yaWEgc29ubyBjb21lIHVuIA0KbmF2aWdhdG9yZSBjaGUg Y29uZHVjZSB1bmEgbmF2ZSBzZW56YSB0aW1vbmUgbyBidXNzb2xhIGUgbm9uIGhhIG1haSBsYSAN CmNlcnRlenphIGRpIGRvdmUgc3RhIGFuZGFuZG8uIExhIHByYXRpY2Egc2kgZG92cmViYmUgc2Vt cHJlIGJhc2FyZSBzdSB1bmEgDQpzb2xpZGEgY29ub3NjZW56YSBkZWxsYSB0ZW9yaWEu4oCdDQoN Cmh0dHA6Ly93d3cudGVjaG5vbG9neXRyYW5zZmVyLml0L2RvY3MvZGVwbEl0YS9UVCUyMERBVEUl MjBpdGEucGRmDQoNCmluIEVuZ2xpc2g6DQoNCiJIZSB3aG8gbG92ZXMgcHJhY3RpY2Ugd2l0aG91 dCB0aGVvcnkgaXMgbGlrZSB0aGUgc2FpbG9yIHdobyBib2FyZHMgc2hpcCANCndpdGhvdXQgYSBy dWRkZXIgYW5kIGNvbXBhc3MgYW5kIG5ldmVyIGtub3dzIHdoZXJlIGhlIG1heSBjYXN0LiINCg0K aHR0cDovL3d3dy1oaXN0b3J5Lm1jcy5zdC1hbmQuYWMudWsvaGlzdG9yeS9RdW90YXRpb25zL0xl b25hcmRvLmh0bWwNCg0KQmVzdCB3aXNoZXMsDQoNCkFuZHLDoXMgQm9yb3N5DQo= --=_alternative 00520C56C125764F_= Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: base64 DQo8YnI+PGZvbnQgc2l6ZT0yIGZhY2U9InNhbnMtc2VyaWYiPkRlYXIgQ29sbGVhZ3Vlcyw8L2Zv bnQ+DQo8YnI+DQo8YnI+PGZvbnQgc2l6ZT0yIGZhY2U9InNhbnMtc2VyaWYiPuKAnENvbG9ybyBp IHF1YWxpIHNvbm8gaW5uYW1vcmF0aSBkZWxsYQ0KcHJhdGljYSBzZW56YSBsYSB0ZW9yaWEgc29u byBjb21lIHVuIG5hdmlnYXRvcmUgY2hlIGNvbmR1Y2UgdW5hIG5hdmUgc2VuemENCnRpbW9uZSBv IGJ1c3NvbGEgZSBub24gaGEgbWFpIGxhIGNlcnRlenphIGRpIGRvdmUgc3RhIGFuZGFuZG8uIExh IHByYXRpY2ENCnNpIGRvdnJlYmJlIHNlbXByZSBiYXNhcmUgc3UgdW5hIHNvbGlkYSBjb25vc2Nl bnphIGRlbGxhIHRlb3JpYS7igJ08L2ZvbnQ+DQo8YnI+DQo8YnI+PGZvbnQgc2l6ZT0yIGZhY2U9 InNhbnMtc2VyaWYiPmh0dHA6Ly93d3cudGVjaG5vbG9neXRyYW5zZmVyLml0L2RvY3MvZGVwbEl0 YS9UVCUyMERBVEUlMjBpdGEucGRmPC9mb250Pg0KPGJyPg0KPGJyPjxmb250IHNpemU9MiBmYWNl PSJzYW5zLXNlcmlmIj5pbiBFbmdsaXNoOjwvZm9udD4NCjxicj4NCjxicj48Zm9udCBzaXplPTIg ZmFjZT0ic2Fucy1zZXJpZiI+JnF1b3Q7SGUgd2hvIGxvdmVzIHByYWN0aWNlIHdpdGhvdXQNCnRo ZW9yeSBpcyBsaWtlIHRoZSBzYWlsb3Igd2hvIGJvYXJkcyBzaGlwIHdpdGhvdXQgYSBydWRkZXIg YW5kIGNvbXBhc3MNCmFuZCBuZXZlciBrbm93cyB3aGVyZSBoZSBtYXkgY2FzdC4mcXVvdDs8L2Zv bnQ+DQo8YnI+DQo8YnI+PGZvbnQgc2l6ZT0yIGZhY2U9InNhbnMtc2VyaWYiPmh0dHA6Ly93d3ct aGlzdG9yeS5tY3Muc3QtYW5kLmFjLnVrL2hpc3RvcnkvUXVvdGF0aW9ucy9MZW9uYXJkby5odG1s PC9mb250Pg0KPGJyPg0KPGJyPjxmb250IHNpemU9MiBmYWNlPSJzYW5zLXNlcmlmIj5CZXN0IHdp c2hlcyw8L2ZvbnQ+DQo8YnI+DQo8YnI+PGZvbnQgc2l6ZT0yIGZhY2U9InNhbnMtc2VyaWYiPkFu ZHLDoXMgQm9yb3N5PC9mb250Pg0K --=_alternative 00520C56C125764F_=-- From owner-chemistry@ccl.net Wed Oct 14 12:05:00 2009 From: "Maciej Haranczyk ccl~!~maciejharanczyk.info" To: CCL Subject: CCL: Final Call for Papers: Discovery of New Materials, ACS Spring 2010 Message-Id: <-40463-091014114532-2039-j7cOgrO9jvniDVVet6Fa8A..server.ccl.net> X-Original-From: "Maciej Haranczyk" Date: Wed, 14 Oct 2009 11:45:28 -0400 Sent to CCL by: "Maciej Haranczyk" [ccl|maciejharanczyk.info] Final Call for Papers: Cheminformatics Tools and High-Throughput Approaches for the Discovery of New Materials. 239th ACS National Meeting San Francisco, CA, March 21-25, 2009 CINF Division ------------------------------------------------------------------------ Dear Colleagues, Berend Smit and I are organizing a symposium focusing on the use of cheminformatics tools and high-throughput approaches in the discovery of new materials. Most of the green technologies of the future, such as CO2 sequestration, hydrogen production and storage, solar and fuel cells, efficient batteries, rely on new materials. One of the exciting opportunities for discovering necessary materials is a high-throughput approach, where large sets of materials are generated and screened in virtual and/or real experiments. Cheminformatics techniques have been developed to handle data on such immense sets of chemical systems and for years have been successfully applied in the drug discovery field and they are now being adapted for materials discovery. Our symposium will be focused on these tools and approaches. We invite you to submit contributions that address various cheminformatics aspects of the discovery of new materials including, but not limited to: materials library design, novel structural descriptors, virtual screening approaches and applications of simulation techniques to large sets of materials. Contributions from experimental work involving or demanding insights from these approaches are also welcomed. Please use the new Program and Abstract Creation System (PACS) for submitting your abstract (http://abstracts.acs.org). PACS will be accepting abstracts until 19th October, 2009. Sincerely, Maciej Haranczyk Email: mharanczyk (at) lbl.gov Berend Smit Email: berend-smit (at) berkeley.edu From owner-chemistry@ccl.net Wed Oct 14 12:39:00 2009 From: "Soren Eustis soren.eustis##env.ethz.ch" To: CCL Subject: CCL: Singlet and Triplet Excited State Energies (Gaussian 03) Message-Id: <-40464-091014105938-24305-ZuUcO0qXL7aIHwjddNYqvg|*|server.ccl.net> X-Original-From: "Soren Eustis" Date: Wed, 14 Oct 2009 10:59:34 -0400 Sent to CCL by: "Soren Eustis" [soren.eustis[*]env.ethz.ch] Greetings. I am an experimentalist by trade, but I have been working on my computational chemistry skills over the years. My previous work has been on ground state anions in the gas phase. Currently, I am just beginning experimental work on solution photochemistry. So, my prior theoretical experience is only somewhat useful and I am finding much of the literature on CIS, CASSCF, and other methods inaccessible. My initial attempts to match the reported triplet energy for naphthalene have been off by ~ 50%. So, my questions are: What are the steps involved in calculating excited state energies (e.g. T1)?? Would a route section like this be appropriate? # opt CIS=(triplets,nstates=3)/6-311++G(d,p) Other possibilities I can imagine are CASSCF (active states?), including solvent (PCM), and possibly doing a single point calculation using the ground state geometry with CIS. Any and all help will be greatly appreciated. Without a real background in excited state calculations, it is very hard to make sense out of the literature. I have encountered a lot of information, but no input examples for the calculation of singlet or triplet energies of an organic molecule (e.g. naphthalene). Regards, Soren Eustis, Ph.D. From owner-chemistry@ccl.net Wed Oct 14 13:21:00 2009 From: "Eustis Soren soren.eustis=-=env.ethz.ch" To: CCL Subject: CCL:G: CISD Error Message-Id: <-40465-091014093844-25111-WNBesjF82lBxC+xl+eWFgA(-)server.ccl.net> X-Original-From: "Eustis Soren" Content-class: urn:content-classes:message Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01CA4CCF.1F3AAAD5" Date: Wed, 14 Oct 2009 15:05:59 +0200 MIME-Version: 1.0 Sent to CCL by: "Eustis Soren" [soren.eustis##env.ethz.ch] This is a multi-part message in MIME format. ------_=_NextPart_001_01CA4CCF.1F3AAAD5 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Greetings, =20 I am having issues with a CISD calculation. It seems that I need to = change the integral storage options for CISD. What command do I need to = add to my input to alleviate this problem: =20 ****************************************** Gaussian 03: EM64L-G03RevE.01 11-Sep-2007 14-Oct-2009=20 ****************************************** %mem=3D7gb %CHK=3Doutput.chk Default route: MaxDisk=3D40GB ---------------------------------------------------------------------- #N CIS=3D(D,Triplets,NStates=3D3)/6-31+G SCRF=3D(PCM,Solvent=3DWater) = guess=3Dread GEOM=3DCHECKPOINT ---------------------------------------------------------------------- Cannot use Direct or InCore with CIS(D) =20 *************** Thanks in advance =20 =20 Soren N. Eustis, Ph.D. ETH - Z=FCrich Institute of Biogeochemistry and Pollutant Dynamics CHN.F33 soren%env.ethz.ch +41 44 632 93 48 =20 ------_=_NextPart_001_01CA4CCF.1F3AAAD5 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Greetings,

 

=A0=A0=A0 I am having issues with a CISD = calculation.=A0 It seems that I need to change the integral storage options for CISD.=A0 What = command do I need to add to my input to alleviate this problem:

 

******************************************

=A0Gaussian 03:=A0 EM64L-G03RevE.01 11-Sep-2007

=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 14-Oct-2009

=A0******************************************

=

=A0%mem=3D7gb

=A0%CHK=3Doutput.chk

=A0Default route:=A0 MaxDisk=3D40GB

=A0----------------------------------------------------------------= ------

=A0#N CIS=3D(D,Triplets,NStates=3D3)/6-31+G SCRF=3D(PCM,Solvent=3DWater) = guess=3Dread GEOM=3DCHECKPOINT

=A0----------------------------------------------------------------= ------

=A0Cannot use Direct or InCore with CIS(D)

 

***************

Thanks in advance

 

 

Soren N. = Eustis, Ph.D.

ETH - = Z=FCrich

Institute of = Biogeochemistry and Pollutant Dynamics

CHN.F33

soren%env.ethz.ch

+41 44 632 93 48

 

------_=_NextPart_001_01CA4CCF.1F3AAAD5-- From owner-chemistry@ccl.net Wed Oct 14 13:50:01 2009 From: "Richard Wong chmwmw^^^leonis.nus.edu.sg" To: CCL Subject: CCL: 4th Asian Pacific Conference on Theoretical & Computational Chemistry Message-Id: <-40466-091014110857-25757-E5Vc75m/92Y/cG2LnWzvaA a server.ccl.net> X-Original-From: "Richard Wong" Date: Wed, 14 Oct 2009 11:08:53 -0400 Sent to CCL by: "Richard Wong" [chmwmw[#]leonis.nus.edu.sg] Dear CCL subscribers, The organizing committee takes great pleasure to invite you to participate in the 4th Asian Pacific Conference on Theoretical & Computational Chemistry (APCTCC-4) on December 21-23, 2009. The APCTCC series of conference is a biennial theoretical symposium for the Asia and Pacific region. This symposium is organized by National University of Singapore and Universiti Kebangsaan Malaysia, in partnership with the Asia-Pacific Association of Theoretical and Computational Chemists (APATCC). It covers all areas of quantum chemistry and computational chemistry, includes state-of-the-art applications such as materials chemistry, catalysis and biomolecular modeling. The conference consists of a series of plenary and invited lectures as well as oral and poster presentations. We invite you to submit abstracts for talks and posters. This symposium will be held in a beautiful seaside resort, The Legend Water Chalets, in Port Dickson, 60 km from Kuala Lumpur. Please visit the conference website for registration, programme details, accommodation, and abstract submission. The deadline for the submission of abstracts is October 31, 2009. Conference website: http://staff.science.nus.edu.sg/~apctcc4/ Conference Secretariat email: apctcc4atgmail.com We look forward to seeing you at Port Dickson in December 2009! Richard Wong APCTCC-4 Chair Department of Chemistry National University of Singapore Email: chmwmwatnus.edu.sg From owner-chemistry@ccl.net Wed Oct 14 14:25:01 2009 From: "Richard Wong chmwmw#nus.edu.sg" To: CCL Subject: CCL: 4th Asian Pacific Conference on Theoretical & Computational Chemistry Message-Id: <-40467-091014104533-19184-n+Ozm/18DBLnSHt+qIhqcg!^!server.ccl.net> X-Original-From: "Richard Wong" Date: Wed, 14 Oct 2009 10:45:30 -0400 Sent to CCL by: "Richard Wong" [chmwmw],[nus.edu.sg] Dear CCL subscribers, The organizing committee takes great pleasure to invite you to participate in the 4th Asian Pacific Conference on Theoretical & Computational Chemistry (APCTCC-4) on December 21-23, 2009. The APCTCC series of conference is a biennial theoretical symposium for the Asia and Pacific region. This symposium is organized by National University of Singapore and Universiti Kebangsaan Malaysia, in partnership with the Asia-Pacific Association of Theoretical and Computational Chemists (APATCC). It covers all areas of quantum chemistry and computational chemistry, includes state-of-the-art applications such as materials chemistry, catalysis and biomolecular modeling. The conference consists of a series of plenary and invited lectures as well as oral and poster presentations. We invite you to submit abstracts for talks and posters. This symposium will be held in a beautiful seaside resort, The Legend Water Chalets, in Port Dickson, 60 km from Kuala Lumpur. Please visit the conference website for registration, programme details, accommodation, and abstract submission. The deadline for the submission of abstracts is October 31, 2009. Conference website: http://staff.science.nus.edu.sg/~apctcc4/ Conference Secretariat email: apctcc4 : gmail.com We look forward to seeing you at Port Dickson in December 2009! Richard Wong APCTCC-4 Chair Department of Chemistry National University of Singapore Email: chmwmw : nus.edu.sg From owner-chemistry@ccl.net Wed Oct 14 15:53:01 2009 From: "Rachelle Bienstock biensto1~~niehs.nih.gov" To: CCL Subject: CCL: Final Reminder: Abstract DEADLINE MONDAY OCTOBER 19th, 2009-Fragment B Message-Id: <-40468-091014130850-29768-S1LT/g4zkYe2XbW9OVgVBw..server.ccl.net> X-Original-From: "Rachelle Bienstock" Date: Wed, 14 Oct 2009 13:08:47 -0400 Sent to CCL by: "Rachelle Bienstock" [biensto1_._niehs.nih.gov] Final Reminder: Abstract DEADLINE MONDAY OCTOBER 19th, 2009 CINF sponsored Fragment Based Drug Design Symposium at the the Spring ACS National Meeting- "Fragment Based Drug Design: Novel Approaches and Success Stories" March 21-25, 2010, San Francisco Please consider submitting an abstract for this symposium. This promises to be an interesting and informative symposium. If you are planning to submit an abstract for the 239th National Meeting of ACS (March 21-25, 2010), the deadline for submission is October 19, 2009. You should also be aware that the OASYS submission interface has now been replaced by a new system called PACS. You can access this system on the ACS meetings page at: http://portal.acs.org:80/portal/acs/corg/content?_nfpb=true&_pageLabel=PP_TRANSITIONMAIN&node_id=2060&use_sec=false&sec_url_var=region1&__uuid=a5afd709-564e-4f90-a1d9-e919c61238ec From owner-chemistry@ccl.net Wed Oct 14 23:41:00 2009 From: "=?ISO-8859-1?Q?Nicolas_Ferr=E9?= nicolas.ferre ~ univ-provence.fr" To: CCL Subject: CCL: Singlet and Triplet Excited State Energies (Gaussian 03) Message-Id: <-40469-091014152216-4489-iZl89DEAgTRr054uam0rDA===server.ccl.net> X-Original-From: =?ISO-8859-1?Q?Nicolas_Ferr=E9?= Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Wed, 14 Oct 2009 20:19:34 +0200 MIME-Version: 1.0 Sent to CCL by: =?ISO-8859-1?Q?Nicolas_Ferr=E9?= [nicolas.ferre(a)univ-provence.fr] Hi, I'm sure this page could be useful to you. There is an example how to use Molcas to compute the vertical excitation spectra of the thiophene and guanine molecules. http://www.teokem.lu.se/molcas/documentation/manual/node33.html You can also find some informations to include a solvent effect into an excited state calculation. Good luck. Soren Eustis soren.eustis##env.ethz.ch a écrit : > Sent to CCL by: "Soren Eustis" [soren.eustis[*]env.ethz.ch] > Greetings. I am an experimentalist by trade, but I have been working > on my computational chemistry skills over the years. My previous > work has been on ground state anions in the gas phase. Currently, I > am just beginning experimental work on solution photochemistry. So, > my prior theoretical experience is only somewhat useful and I am > finding much of the literature on CIS, CASSCF, and other methods > inaccessible. My initial attempts to match the reported triplet > energy for naphthalene have been off by ~ 50%. So, my questions are: > > > What are the steps involved in calculating excited state energies > (e.g. T1)?? Would a route section like this be appropriate? # opt > CIS=(triplets,nstates=3)/6-311++G(d,p) > > Other possibilities I can imagine are CASSCF (active states?), > including solvent (PCM), and possibly doing a single point > calculation using the ground state geometry with CIS. > > Any and all help will be greatly appreciated. Without a real > background in excited state calculations, it is very hard to make > sense out of the literature. I have encountered a lot of > information, but no input examples for the calculation of singlet or > triplet energies of an organic molecule (e.g. naphthalene). > > Regards, > > Soren Eustis, Ph.D. > > > > -= This is automatically added to each message by the mailing script > =- To recover the email address of the author of the message, please > change the strange characters on the top line to the % sign. You can > alsohttp://www.ccl.net/chemistry/sub_unsub.shtmlConferences: > http://server.ccl.net/chemistry/announcements/conferences/> > > -- Nicolas Ferre' Laboratoire Chimie Provence Universite' de Provence - France Tel: +33 491282733 http://sites.univ-provence.fr/lcp-ct