From owner-chemistry \\at// ccl.net Mon Mar 22 17:25:01 2010 From: "Sanjay Bharathwaj computationalchemist-$-gmail.com" To: CCL Subject: CCL: Error - PM6 - G09 Message-Id: <-41505-100322164452-5914-/o+jTBLj4uZWCQoCcz5jMg() server.ccl.net> X-Original-From: Sanjay Bharathwaj Content-Type: multipart/alternative; boundary=0015174027a630a9bd0482695b1f Date: Mon, 22 Mar 2010 16:15:19 -0400 MIME-Version: 1.0 Sent to CCL by: Sanjay Bharathwaj [computationalchemist_._gmail.com] --0015174027a630a9bd0482695b1f Content-Type: text/plain; charset=ISO-8859-1 Dear CCL Folks, I came with a problem, which is bothering me a lot. I am trying to optimize a system using PM6 (Semiempirical method) Hamiltonian. I gave the following keyword (just single point) # pm6 scf(maxcycle=10000) and i get the following error.(see below) However when i run the same geometry in B3lyp no error is found. could you please help me to fix this. Best regards, Sanjay ---------------------- Requested convergence on RMS density matrix=1.00D-08 within**** cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=101090637. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 1 Erem= 6.57881359435214 Crem= 0.000D+00 Matrix for removal 3 Erem= 6.34628677742421 Crem= 0.000D+00 Matrix for removal 1 Erem= 4.94003472302734 Crem= 0.000D+00 Matrix for removal 1 Erem= 0.897917718036979 Crem= 0.000D+00 Matrix for removal 1 Erem=-0.631840924218750 Crem= 0.000D+00 Matrix for removal 1 Erem=-0.726975008594081 Crem= 0.000D+00 Matrix for removal 1 Erem=-0.752844884442311 Crem= 0.000D+00 Matrix for removal 1 Erem=-0.771933264627023 Crem= 0.000D+00 Matrix for removal 1 Erem=-0.833856880890608 Crem= 0.000D+00 Matrix for removal 1 Erem=-0.911426582542163 Crem= 0.000D+00 Matrix for removal 1 Erem=-0.960669360548991 Crem= 0.000D+00 Matrix for removal 1 Erem= -1.01751365805558 Crem= 0.000D+00 Matrix for removal 2 Erem= -1.04519031657037 Crem= 0.000D+00 Matrix for removal 3 Erem= -1.05597140671966 Crem= 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 1 Erem= -1.06140699114485 Crem= 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 , ,* (keeps continuing)* , , Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -1.09176692582855 Crem= 0.000D+00 Matrix for removal 19 Erem= -1.09150839015138 Crem= 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -1.09163847321452 Crem= 0.000D+00 Matrix for removal 19 Erem= -1.09159089943432 Crem= 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -1.09176744393312 Crem= 0.000D+00 Matrix for removal 19 Erem= -1.09152382786283 Crem= 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -1.09163734487561 Crem= 0.000D+00 Matrix for removal 19 Erem= -1.09159849577782 Crem= 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -1.09176958132935 Crem= 0.000D+00 >>>>>>>>>> Convergence criterion not met. SCF Done: E(UPM6) = -1.09156206308 A.U. after **** cycles Convg = 0.2340D-03 -V/T = 0.9977 = 0.0000 = 0.0000 = 0.5000 = 2.8076 S= 1.2486 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.8076, after 4.1082 Convergence failure -- run terminated. Error termination via Lnk1e in /usr/local/g09a01/g09/l502.exe at Mon Mar 22 16:01:58 2010. Job cpu time: 0 days 0 hours 12 minutes 38.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 1 Scr= 1 (END) --------------------------------- -- Regards, Dr. Sanjay Bharathwaj Kumar, Dharmendra Institute of Technology, India. --0015174027a630a9bd0482695b1f Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Dear CCL Folks,

I came with a problem, which = is bothering me a lot.

I am trying to=A0optimize= =A0a system using PM6 (Semiempirical method)
Hamiltonian.

I gave the following keyword (just single point)
#= pm6 scf(maxcycle=3D10000)
and i get the following error.(see bel= ow)

However when i run the same geometry in B3lyp = no error
is found.=A0

could you please help me to= fix this.

Best regards,
Sanjay

----------------------
Requested conv= ergence on RMS density matrix=3D1.00D-08 within**** cycles.
=A0Requested convergence on MAX density matrix=3D1.00D-06.
= =A0Requested convergence on =A0 =A0 =A0 =A0 =A0 =A0 energy=3D1.00D-06.
=A0No special actions if energy rises.
=A0Overlap will be a= ssumed to be unity.
=A0Keep J ints in memory in canonical form, NReq=3D101090637.
=A0Rare condition: small coef for last iteration: =A00.000D+00
= =A0Rare condition: small coef for last iteration: =A00.000D+00
= =A0Rare condition: small coef for last iteration: =A00.000D+00
=A0Rare condition: small coef for last iteration: =A00.000D+00
=A0Matrix for removal =A01 Erem=3D =A06.57881359435214 =A0 =A0 Crem=3D 0= .000D+00
=A0Matrix for removal =A03 Erem=3D =A06.34628677742421 = =A0 =A0 Crem=3D 0.000D+00
=A0Matrix for removal =A01 Erem=3D =A04.94003472302734 =A0 =A0 Crem=3D= 0.000D+00
=A0Matrix for removal =A01 Erem=3D 0.897917718036979 = =A0 =A0 Crem=3D 0.000D+00
=A0Matrix for removal =A01 Erem=3D-0.63= 1840924218750 =A0 =A0 Crem=3D 0.000D+00
=A0Matrix for removal =A01 Erem=3D-0.726975008594081 =A0 =A0 Crem=3D 0= .000D+00
=A0Matrix for removal =A01 Erem=3D-0.752844884442311 =A0= =A0 Crem=3D 0.000D+00
=A0Matrix for removal =A01 Erem=3D-0.77193= 3264627023 =A0 =A0 Crem=3D 0.000D+00
=A0Matrix for removal =A01 Erem=3D-0.833856880890608 =A0 =A0 Crem=3D 0= .000D+00
=A0Matrix for removal =A01 Erem=3D-0.911426582542163 =A0= =A0 Crem=3D 0.000D+00
=A0Matrix for removal =A01 Erem=3D-0.96066= 9360548991 =A0 =A0 Crem=3D 0.000D+00
=A0Matrix for removal =A01 Erem=3D -1.01751365805558 =A0 =A0 Crem=3D 0= .000D+00
=A0Matrix for removal =A02 Erem=3D -1.04519031657037 =A0= =A0 Crem=3D 0.000D+00
=A0Matrix for removal =A03 Erem=3D -1.0559= 7140671966 =A0 =A0 Crem=3D 0.000D+00
=A0Rare condition: small coef for last iteration: =A00.000D+00
=A0Matrix for removal =A01 Erem=3D -1.06140699114485 =A0 =A0 Crem=3D 0.0= 00D+00
=A0Rare condition: small coef for last iteration: =A00.000= D+00
,
, (keeps continuing)
,
,
=A0Rare condition: small coef for last iteration: =A00.000D+00
=A0Matrix for removal 19 Erem=3D -1.09176692582855 =A0 =A0 Crem=3D 0.000D+= 00
=A0Matrix for removal 19 Erem=3D -1.09150839015138 =A0 =A0 Crem=3D 0.000D+0= 0
=A0Rare condition: small coef for last iteration: =A00.000D+00<= /div>
=A0Matrix for removal 19 Erem=3D -1.09163847321452 =A0 =A0 Crem= =3D 0.000D+00
=A0Matrix for removal 19 Erem=3D -1.09159089943432 =A0 =A0 Crem=3D 0.000D+0= 0
=A0Rare condition: small coef for last iteration: =A00.000D+00<= /div>
=A0Matrix for removal 19 Erem=3D -1.09176744393312 =A0 =A0 Crem= =3D 0.000D+00
=A0Matrix for removal 19 Erem=3D -1.09152382786283 =A0 =A0 Crem=3D 0.000D+0= 0
=A0Rare condition: small coef for last iteration: =A00.000D+00<= /div>
=A0Matrix for removal 19 Erem=3D -1.09163734487561 =A0 =A0 Crem= =3D 0.000D+00
=A0Matrix for removal 19 Erem=3D -1.09159849577782 =A0 =A0 Crem=3D 0.000D+0= 0
=A0Rare condition: small coef for last iteration: =A00.000D+00<= /div>
=A0Matrix for removal 19 Erem=3D -1.09176958132935 =A0 =A0 Crem= =3D 0.000D+00
=A0>>>>>>>>>> Convergence criterion not met.<= /div>
=A0SCF Done: =A0E(UPM6) =3D =A0-1.09156206308 =A0 =A0 A.U. after = **** cycles
=A0=A0 =A0 =A0 =A0 =A0 =A0 Convg =A0=3D =A0 =A00.2340= D-03 =A0 =A0 =A0 =A0 =A0 =A0 -V/T =3D =A00.9977
=A0<Sx>=3D 0.0000 <Sy>=3D 0.0000 <Sz>=3D 0.5000 <= S**2>=3D 2.8076 S=3D 1.2486
=A0<L.S>=3D 0.000000000000E+= 00
=A0Annihilation of the first spin contaminant:
=A0S*= *2 before annihilation =A0 =A0 2.8076, =A0 after =A0 =A0 4.1082
=A0Convergence failure -- run terminated.
=A0Error terminati= on via Lnk1e in /usr/local/g09a01/g09/l502.exe at Mon Mar 22 16:01:58 2010.=
=A0Job cpu time: =A00 days =A00 hours 12 minutes 38.0 seconds.
=A0File lengths (MBytes): =A0RWF=3D =A0 =A0 19 Int=3D =A0 =A0 =A00 D2E=3D = =A0 =A0 =A00 Chk=3D =A0 =A0 =A01 Scr=3D =A0 =A0 =A01
(END)
<= div>
---------------------------------





--
Regards,
Dr. Sanjay Bharathwaj Kumar,
Dharmendr= a Institute of Technology,
India.
--0015174027a630a9bd0482695b1f--