From owner-chemistry@ccl.net Thu Feb 25 00:37:00 2016
From: "David Shobe avidshobe#%#yahoo.com" <owner-chemistry/a\server.ccl.net>
To: CCL
Subject: CCL:G: not optimized in G09
Message-Id: <-52040-160225003400-15172-GNor3OvCB0AJzpnE4p0KDw/a\server.ccl.net>
X-Original-From: David Shobe <avidshobe.:.yahoo.com>
Content-Type: multipart/alternative;
boundary="----=_Part_2203866_119310880.1456378384136"
Date: Thu, 25 Feb 2016 05:33:04 +0000 (UTC)
MIME-Version: 1.0
Sent to CCL by: David Shobe [avidshobe-,-yahoo.com]
------=_Part_2203866_119310880.1456378384136
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: quoted-printable
Sometimes Gaussian just needs more "steps" (iterations of the geometry sear=
ch routine). =C2=A0You can specify the maximum number of steps using for ex=
ample popt(maxcyc=3D100,z-matrix). =C2=A0A thing to look for in the output =
file is a couple of lines like this:
=C2=A0Optimization stopped.=C2=A0 =C2=A0 -- Number of steps exceeded, =C2=
=A0NStep=3D =C2=A056
Also look at the "Derivative Info." in the table Gaussian prints shortly af=
ter those lines. =C2=A0If the -DE/DX values are essentially zero (except fo=
r the frozen bond length) but the geometry still isn't optimized, I've foun=
d it often helps to use popt=3D(calcfc,z-matrix). =C2=A0
=20
On Wednesday, February 24, 2016 6:43 PM, Kumar D kd2f-*-mtmail.mtsu.edu=
<owner-chemistry---ccl.net> wrote:
=20
=20
Sent to CCL by: "Kumar=C2=A0 D" [kd2f_-_mtmail.mtsu.edu]
Dear CCLusers,
I have included my input file. I have tried both 'Popt' and opt=3Dz-matrix =
and=C2=A0=20
got an error message (Error termination request processed by link 9999.
Error termination via Lnk1e in /usr/local/Gaussian09/AMD64/g09/l9999.exe) =
for=20
optimization. Could you anyone suggest how to get optimized parameters.
Thank you in advance.
-------------------------------------------------
#P B3LYP/6-31+G* Opt=3DZ-matrix
Geometry Optimization
-1 1
C
O=C2=A0=C2=A0=C2=A0 1=C2=A0=C2=A0=C2=A0 r2
C=C2=A0=C2=A0=C2=A0 1=C2=A0=C2=A0=C2=A0 r3=C2=A0=C2=A0=C2=A0 =C2=A0=C2=A0=
=C2=A0 2=C2=A0=C2=A0=C2=A0 a3
H=C2=A0=C2=A0=C2=A0 3=C2=A0=C2=A0=C2=A0 r4=C2=A0=C2=A0=C2=A0 =C2=A0=C2=A0=
=C2=A0 1=C2=A0=C2=A0=C2=A0 a4=C2=A0=C2=A0=C2=A0 =C2=A0=C2=A0=C2=A0 2=C2=A0=
=C2=A0=C2=A0 d4
H=C2=A0=C2=A0=C2=A0 3=C2=A0=C2=A0=C2=A0 r5=C2=A0=C2=A0=C2=A0 =C2=A0=C2=A0=
=C2=A0 1=C2=A0=C2=A0=C2=A0 a5=C2=A0=C2=A0=C2=A0 =C2=A0=C2=A0=C2=A0 2=C2=A0=
=C2=A0=C2=A0 d5
H=C2=A0=C2=A0=C2=A0 3=C2=A0=C2=A0=C2=A0 r6=C2=A0=C2=A0=C2=A0 =C2=A0=C2=A0=
=C2=A0 1=C2=A0=C2=A0=C2=A0 a6=C2=A0=C2=A0=C2=A0 =C2=A0=C2=A0=C2=A0 2=C2=A0=
=C2=A0=C2=A0 d6
C=C2=A0=C2=A0=C2=A0 1=C2=A0=C2=A0=C2=A0 r7=C2=A0=C2=A0=C2=A0 =C2=A0=C2=A0=
=C2=A0 2=C2=A0=C2=A0=C2=A0 a7=C2=A0=C2=A0=C2=A0 =C2=A0=C2=A0=C2=A0 3=C2=A0=
=C2=A0=C2=A0 d7
H=C2=A0=C2=A0=C2=A0 7=C2=A0=C2=A0=C2=A0 r8=C2=A0=C2=A0=C2=A0 =C2=A0=C2=A0=
=C2=A0 1=C2=A0=C2=A0=C2=A0 a8=C2=A0=C2=A0=C2=A0 =C2=A0=C2=A0=C2=A0 2=C2=A0=
=C2=A0=C2=A0 d8
H=C2=A0=C2=A0=C2=A0 7=C2=A0=C2=A0=C2=A0 r9=C2=A0=C2=A0=C2=A0 =C2=A0=C2=A0=
=C2=A0 1=C2=A0=C2=A0=C2=A0 a9=C2=A0=C2=A0=C2=A0 =C2=A0=C2=A0=C2=A0 2=C2=A0=
=C2=A0=C2=A0 d9
H=C2=A0=C2=A0=C2=A0 7=C2=A0=C2=A0=C2=A0 r10=C2=A0=C2=A0=C2=A0 =C2=A0=C2=A0=
=C2=A0 1=C2=A0=C2=A0=C2=A0 a10=C2=A0=C2=A0=C2=A0 =C2=A0=C2=A0=C2=A0 2=C2=A0=
=C2=A0=C2=A0 d10
F=C2=A0=C2=A0=C2=A0 1=C2=A0=C2=A0=C2=A0 r11=C2=A0=C2=A0=C2=A0 =C2=A0=C2=A0=
=C2=A0 2=C2=A0=C2=A0=C2=A0 a11=C2=A0=C2=A0=C2=A0 =C2=A0=C2=A0=C2=A0 3=C2=A0=
=C2=A0=C2=A0 d11
Variables:
r2=3D 1.2584000
r3=3D 1.5400000
a3=3D 119.8865269
r4=3D 1.0700000
a4=3D 109.4712025
d4=3D 179.9888926
r5=3D 1.0700000=C2=A0=C2=A0=C2=A0=20
a5=3D 109.4712025
d5=3D -60.0110926
r6=3D 1.0700000
a6=3D 109.4712313
d6=3D 59.9889000
r7=3D 1.5400000
a7=3D 120.2269461
d7=3D -180.0000000
r8=3D 1.0700000
a8=3D 109.4712025
d8=3D 120.0050187
r9=3D 1.0700000
a9=3D 109.4712025
d9=3D -119.9949665
r10=3D 1.0700000
a10=3D 109.4712313
d10=3D 0.0050261
a11=3D 90.000
d11=3D 90.000
Constants:
r11=3D 2.0000
-=3D This is automatically added to each message by the mailing script =3D-=C2=A0 =C2=A0 =C2=A0=C2=A0 =C2=A0 =C2=A0Subscribe/Unsubscribe:=20
=C2=A0 =C2=A0 =C2=A0Job: http://www.ccl.net/jobs=20=C2=A0 =C2=A0 =C2=A0------=_Part_2203866_119310880.1456378384136
Content-Type: text/html; charset=UTF-8
Content-Transfer-Encoding: quoted-printable
<html><head></head><body><div style=3D"color:#000; background-color:#fff; f=
ont-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, =
sans-serif;font-size:13px"><div id=3D"yui_3_16_0_1_1456376443577_8796">Some=
times Gaussian just needs more "steps" (iterations of the geometry search r=
outine). You can specify the maximum number of steps using for exampl=
e popt(maxcyc=3D100,z-matrix). A thing to look for in the output file=
is a couple of lines like this:<br></div><div id=3D"yui_3_16_0_1_145637644=
3577_8796" class=3D""> Optimization stopped.</div><div id=3D"yui_3_16_=
0_1_1456376443577_8796" class=3D""> -- Number of steps exceede=
d, NStep=3D 56</div><div dir=3D"ltr" id=3D"yui_3_16_0_1_1456376=
443577_9375" class=3D""><br id=3D"yui_3_16_0_1_1456376443577_9377" class=3D=
""></div><div dir=3D"ltr" id=3D"yui_3_16_0_1_1456376443577_9375" class=3D""=
>Also look at the "Derivative Info." in the table Gaussian prints shortly a=
fter those lines. If the -DE/DX values are essentially zero (except f=
or the frozen bond length) but the geometry still isn't optimized, I've fou=
nd it often helps to use popt=3D(calcfc,z-matrix). </div><div dir=3D"=
ltr" id=3D"yui_3_16_0_1_1456376443577_9375" class=3D""><br></div><div dir=
=3D"ltr" id=3D"yui_3_16_0_1_1456376443577_9375" class=3D""><br></div> <div =
class=3D"qtdSeparateBR"><br><br></div><div class=3D"yahoo_quoted" style=3D"=
display: block;"> <div style=3D"font-family: HelveticaNeue, Helvetica Neue,=
Helvetica, Arial, Lucida Grande, sans-serif; font-size: 13px;"> <div style=
=3D"font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Gr=
ande, sans-serif; font-size: 16px;"> <div dir=3D"ltr"><font size=3D"2" face=
=3D"Arial"> On Wednesday, February 24, 2016 6:43 PM, Kumar D kd2f-*-mtmail.=
mtsu.edu <owner-chemistry---ccl.net> wrote:<br></font></div> <br><br> =
<div class=3D"y_msg_container"><br>Sent to CCL by: "Kumar D" [kd2f_-_=
mtmail.mtsu.edu]<br>Dear CCLusers,<br><br>I have included my input file. I =
have tried both 'Popt' and opt=3Dz-matrix and <br>got an error messag=
e (Error termination request processed by link 9999.<br> Error termination =
via Lnk1e in /usr/local/Gaussian09/AMD64/g09/l9999.exe) for <br>optimizatio=
n. Could you anyone suggest how to get optimized parameters.<br><br>Thank y=
ou in advance.<br><br><br>-------------------------------------------------=
<br>#P B3LYP/6-31+G* Opt=3DZ-matrix<br><br>Geometry Optimization<br><br>-1 =
1<br>C<br>O 1 r2<br>C =
1 r3 2 &=
nbsp; a3<br>H 3 r4 &n=
bsp; 1 a4  =
; 2 d4<br>H 3 r5 =
; 1 a5 &=
nbsp; 2 d5<br>H 3 &nbs=
p; r6 1 a6&nbs=
p; 2 d6<br>C &n=
bsp; 1 r7 2 &nb=
sp; a7 3 d7<br=
>H 7 r8 &=
nbsp; 1 a8 2 &n=
bsp; d8<br>H 7 r9 &nbs=
p; 1 a9 =
2 d9<br>H 7 r1=
0 1 a10 &=
nbsp; 2 d10<br>F 1&n=
bsp; r11 2 &nbs=
p; a11 3 d11<br>Vari=
ables:<br>r2=3D 1.2584000<br>r3=3D 1.5400000<br>a3=3D 119.8865269<br>r4=3D =
1.0700000<br>a4=3D 109.4712025<br>d4=3D 179.9888926<br>r5=3D 1.0700000 =
; <br>a5=3D 109.4712025<br>d5=3D -60.0110926<br>r6=3D 1.0700000=
<br>a6=3D 109.4712313<br>d6=3D 59.9889000<br>r7=3D 1.5400000<br>a7=3D 120.2=
269461<br>d7=3D -180.0000000<br>r8=3D 1.0700000<br>a8=3D 109.4712025<br>d8=
=3D 120.0050187<br>r9=3D 1.0700000<br>a9=3D 109.4712025<br>d9=3D -119.99496=
65<br>r10=3D 1.0700000<br>a10=3D 109.4712313<br>d10=3D 0.0050261<br>a11=3D =
90.000<br>d11=3D 90.000<br>Constants:<br>r11=3D 2.0000<br><br><br><br>-=3D =
This is automatically added to each message by the mailing script =3D-<br>T=
o recover the email address of the author of the message, please change<br>=<br>look =
up the X-Original-From: line in the mail header.<br><br>E-mail to subscribe=
rs: <a ymailto=3D"mailto:CHEMISTRY---ccl.net" href=3D"mailto:CHEMISTRY---ccl.ne=
t">CHEMISTRY---ccl.net</a> or use:<br> <a href=3D"http://=
www.ccl.net/cgi-bin/ccl/send_ccl_message" target=3D"_blank">http://www.ccl.=
net/cgi-bin/ccl/send_ccl_message</a><br><br>E-mail to administrators: <a ym=
ailto=3D"mailto:CHEMISTRY-REQUEST---ccl.net" href=3D"mailto:CHEMISTRY-REQUEST=
---ccl.net">CHEMISTRY-REQUEST---ccl.net</a> or use<br> <a h=
ref=3D"http://www.ccl.net/cgi-bin/ccl/send_ccl_message" target=3D"_blank">h=
ttp://www.ccl.net/cgi-bin/ccl/send_ccl_message</a><br><br>Subscribe/Unsubsc=
ribe: <br> <a href=3D"http://www.ccl.net/chemistry/sub_=
unsub.shtml" target=3D"_blank">http://www.ccl.net/chemistry/sub_unsub.shtml=
</a><br><br>Before posting, check wait time at: <a href=3D"http://www.ccl.n=
et/" target=3D"_blank">http://www.ccl.net</a><br><br>Job: <a href=3D"http:/=
/www.ccl.net/jobs" target=3D"_blank">http://www.ccl.net/jobs </a><br>Confer=
ences: <a href=3D"http://server.ccl.net/chemistry/announcements/conferences=
/" target=3D"_blank">http://server.ccl.net/chemistry/announcements/conferen=
ces/</a><br><br>Search Messages: <a href=3D"http://www.ccl.net/chemistry/se=
archccl/index.shtml" target=3D"_blank">http://www.ccl.net/chemistry/searchc=
cl/index.shtml</a><br><br>If your mail bounces from CCL with 5.7.1 error, c=
heck:<br> <a href=3D"http://www.ccl.net/spammers.txt" t=
arget=3D"_blank">http://www.ccl.net/spammers.txt</a><br><br>RTFI: <a href=
=3D"http://www.ccl.net/chemistry/aboutccl/instructions/" target=3D"_blank">=
http://www.ccl.net/chemistry/aboutccl/instructions/</a><br><br><br><br><br>=
</div> </div> </div> </div></div></body></html>
------=_Part_2203866_119310880.1456378384136--
From owner-chemistry@ccl.net Thu Feb 25 02:34:01 2016
From: "Syeda Sumayya Tariq sumayyatariq7**gmail.com" <owner-chemistry###server.ccl.net>
To: CCL
Subject: CCL: Can Dock6.7 predict binding site?
Message-Id: <-52041-160225023120-19662-Kj36zkU2ETkJlSuj6PBp4g###server.ccl.net>
X-Original-From: "Syeda Sumayya Tariq" <sumayyatariq7^-^gmail.com>
Date: Thu, 25 Feb 2016 02:31:12 -0500
Sent to CCL by: "Syeda Sumayya Tariq" [sumayyatariq7++gmail.com]
I have recently started working with Dock6.7 and have a little query.
The issue is I have used Dock6.7 to dock a receptor protein with a small
molecule I retrieved from a database. The receptor site where docking
occurred shows some of the residues SAME as were predicted CPORT which is
responsible for predicting active residues.
My question is how did Dock identify the binding site? Is it by chance or
is Dock able to predict binding site also? Is it true that Dock can only
work with a receptor-ligand complex?
Any help would be highly appreciated.
Thanking you in anticipation,
Syeda Sumayya Tariq,
sumayyatariq7:gmail.com
From owner-chemistry@ccl.net Thu Feb 25 05:53:00 2016
From: "Keith Refson krefson|gmail.com" <owner-chemistry,+,server.ccl.net>
To: CCL
Subject: CCL: CASTEP NMR problem for FeF2 Crystal
Message-Id: <-52042-160225055015-10944-PPjiwcUKLGxX5BD/pmgNrQ,+,server.ccl.net>
X-Original-From: Keith Refson <krefson()gmail.com>
Content-Transfer-Encoding: 8bit
Content-Type: text/plain; charset=utf-8; format=flowed
Date: Thu, 25 Feb 2016 10:42:01 +0000
MIME-Version: 1.0
Sent to CCL by: Keith Refson [krefson[]gmail.com]
Hi,
I'm afraid that NMR chemical shifts for magnetic systems are not
implemented in CASTEP. My understanding is that there are still
some theory challenges to be overcome before this is possible.
You might get a fuller answer as to why if you were to ask on the CASTEP
mailing list.
sincerely
Keith Refson
On 24/02/16 19:58, Laidig, Bill laidig.wd=-=pg.com wrote:
> Dear Phil,
>
> Thanks. I ran the job with these modifications (after I figured out
> how to specify then thru the Material Studio interface) and the
> density/charges are identical to before. The NMR job part doesn’t seem
> to print the chemical shift tensor results anymore just the EFG tensor.
> I have attached the input files.
>
> Thanks again,
>
> Bill
>
> task : SinglePoint
>
> comment : CASTEP calculation from Materials Studio
>
> xc_functional : PBE
>
> spin_polarized : true
>
> spin : 6
>
> opt_strategy : Default
>
> page_wvfns : 0
>
> cut_off_energy : 610.000000000000000
>
> grid_scale : 2.000000000000000
>
> fine_grid_scale : 3.000000000000000
>
> finite_basis_corr : 0
>
> elec_energy_tol : 5.000000000000000e-007
>
> max_scf_cycles : 100
>
> fix_occupancy : true
>
> metals_method : dm
>
> mixing_scheme : Pulay
>
> mix_charge_amp : 0.500000000000000
>
> mix_spin_amp : 2.000000000000000
>
> mix_charge_gmax : 1.500000000000000
>
> mix_spin_gmax : 1.500000000000000
>
> mix_history_length : 20
>
> nextra_bands : 0
>
> num_dump_cycles : 0
>
> calculate_ELF : false
>
> calculate_stress : false
>
> popn_calculate : true
>
> calculate_hirshfeld : true
>
> calculate_densdiff : false
>
> popn_bond_cutoff : 3.000000000000000
>
> pdos_calculate_weights : false
>
> task : MagRes
>
> continuation : default
>
> comment : CASTEP calculation from Materials Studio
>
> xc_functional : PBE
>
> spin_polarized : true
>
> spin : 6
>
> opt_strategy : Default
>
> page_wvfns : 0
>
> cut_off_energy : 610.000000000000000
>
> grid_scale : 2.000000000000000
>
> fine_grid_scale : 3.000000000000000
>
> finite_basis_corr : 0
>
> elec_energy_tol : 5.000000000000000e-007
>
> max_scf_cycles : 100
>
> fix_occupancy : true
>
> metals_method : dm
>
> mixing_scheme : Pulay
>
> mix_charge_amp : 0.500000000000000
>
> mix_spin_amp : 2.000000000000000
>
> mix_charge_gmax : 1.500000000000000
>
> mix_spin_gmax : 1.500000000000000
>
> mix_history_length : 20
>
> nextra_bands : 0
>
> num_dump_cycles : 0
>
> magres_method : crystal
>
> magres_task : EFG
>
> magres_max_cg_steps : 250
>
> bs_max_iter : 250
>
> bs_max_cg_steps : 5
>
> bs_eigenvalue_tol : 1.0e-9
>
> pdos_calculate_weights : false
>
> bs_write_eigenvalues : false
>
> *From:*owner-chemistry+laidig.wd==pg.com:ccl.net
> [mailto:owner-chemistry+laidig.wd==pg.com:ccl.net] *On Behalf Of *Phil
> Hasnip phil.hasnip]~[york.ac.uk
> *Sent:* Wednesday, February 24, 2016 12:59 PM
> *To:* Laidig, Bill
> *Subject:* CCL: CASTEP NMR problem for FeF2 Crystal
>
> Dear Bill,
>
> I haven't had chance to look at this in detail, but you don't seem to be
> treating the system as magnetic which sounds like an error to me. Make
> sure your param file has:
>
> spin_polarised : true
>
> I'd also recommend setting an initial spin polarisation to break the
> initial up/down degeneracy, e.g.
>
> spin : 6.0
>
> Hope that helps,
>
> Phil Hasnip
>
> (CASTEP developer)
>
>
> -----------------------------------------------------------------------------
> Dr Phil Hasnip Email: phil.hasnip:york.ac.uk
> <mailto:phil.hasnip:york.ac.uk>
> Dept of Physics
> University of York Tel: +44 (0)1904 324624
> York YO10 5DD
>
> On 24 February 2016 at 16:00, Laidig, Bill laidig.wd^_^pg.com
> <http://pg.com> <owner-chemistry:ccl.net
> <mailto:owner-chemistry:ccl.net>> wrote:
>
> All,
>
> I am relatively new to doing QM calculations on periodic systems and am
> getting very poor (basically wrong) NMR predictions for the FeF2
> crystal. I am using CASTEP but I don’t really think this is a problem
> specific to CASTEP. I am getting good results for NaF and ZnF2, so I
> was suspicious that I may have the converged to a nonphysical spin state
> for iron. Here are chemical shift predictions:
>
> ========================================================================
>
> | Chemical Shielding and Electric Field Gradient Tensors |
>
> |----------------------------------------------------------------------|
>
> | Nucleus Shielding tensor EFG Tensor |
>
> | Species Ion Iso(ppm) Aniso(ppm) Asym Cq(MHz) Eta |
>
> | F 1 1271.85 -380.78 0.58 -3.303E+02 0.26 |
>
> | F 2 1271.85 -380.78 0.58 -3.303E+02 0.26 |
>
> | F 3 1271.85 -380.78 0.58 -3.303E+02 0.26 |
>
> | F 4 1271.85 -380.78 0.58 -3.303E+02 0.26 |
>
> | Fe 1 -38305.22 -5533.06 0.57 2.143E+01 0.30 |
>
> | Fe 2 -38305.22 -5533.06 0.57 2.143E+01 0.30 |
>
> ========================================================================
>
> The 19F values are extremely high. The calculation seems to have
> converged OK on energy/density, but the Mulliken charges seem
> qualitatively wrong:
>
> Atomic Populations (Mulliken)
>
> -----------------------------
>
> Species Ion s p d f Total Charge (e)
>
> ==============================================================
>
> F 1 1.95 5.54 0.00 0.00 7.49 -0.49
>
> F 2 1.95 5.54 0.00 0.00 7.49 -0.49
>
> F 3 1.95 5.54 0.00 0.00 7.49 -0.49
>
> F 4 1.95 5.54 0.00 0.00 7.49 -0.49
>
> Fe 1 0.24 0.29 6.49 0.00 7.02 0.98
>
> Fe 2 0.24 0.29 6.49 0.00 7.02 0.98
>
> ==============================================================
>
> I noticed that the program does atomic calculations at the beginning
> which I assume are used to get a starting wavefuntion/density. For iron
> it is doing this calculation:
>
> Atomic calculation performed for Fe: 1s2 2s2 2p6 3s2 3p6 3d6 4s1.75
>
> Converged in 92 iterations to an ae energy of -34623.571 eV
>
> Identity difference: 3.08E-03
>
> ============================================================
>
> | Pseudopotential Report - Date of generation 24-02-2016 |
>
> ------------------------------------------------------------
>
> | Element: Fe Ionic charge: 8.00 Level of theory: PBE |
>
> | Atomic Solver: Koelling-Harmon |
>
> | |
>
> | Reference Electronic Structure |
>
> | Orbital Occupation Energy |
>
> | 3d 6.000 -0.348 |
>
> | 4s 1.750 -0.256 |
>
> | |
>
> | Pseudopotential Definition |
>
> | Beta l e Rc scheme norm |
>
> | 1 0 -0.256 2.207 qc 0 |
>
> | 2 0 0.250 2.207 qc 0 |
>
> | 3 2 -0.348 1.997 qc 0 |
>
> | 4 2 0.250 1.997 qc 0 |
>
> | loc 1 0.000 1.997 pn 0 |
>
> | |
>
> | Augmentation charge Rinner = 1.505 |
>
> | Partial core correction Rc = 1.505 |
>
> ------------------------------------------------------------
>
> | "1|2|2.2|1.5|9.6|10.7|12.1|40UU:32U2U2{4s1.75}(compat7 |
>
> | )[]" |
>
> ------------------------------------------------------------
>
> | Author: Chris J. Pickard, Cambridge University |
>
> ============================================================
>
> Note the 4s with 1.75 occupancy. Is this to allow for either high or
> low spin cases automatically?
>
> Any help understanding how to fix this calculation (and understand what
> is going on) is appreciated.
>
> Thanks,
>
> Bill
>
> Bill Laidig
>
> BRTC-BRB
>
> 8611 Beckett Rd
>
> West Chester, OH
>
> 45069-7053
>
> Office - 513-634-8968 <tel:513-634-8968>
>
> eFax - 513-277-7991 <tel:513-277-7991>
>
From owner-chemistry@ccl.net Thu Feb 25 06:28:00 2016
From: "Keith Refson krefson:-:gmail.com" <owner-chemistry/./server.ccl.net>
To: CCL
Subject: CCL: CASTEP NMR problem for FeF2 Crystal
Message-Id: <-52043-160225055623-12532-xh3hOv/sIgYgiUQ1f7EwCQ/./server.ccl.net>
X-Original-From: Keith Refson <krefson a gmail.com>
Content-Transfer-Encoding: 8bit
Content-Type: text/plain; charset=utf-8; format=flowed
Date: Thu, 25 Feb 2016 10:56:10 +0000
MIME-Version: 1.0
Sent to CCL by: Keith Refson [krefson(0)gmail.com]
... Or, I should have thought of this on my first response -there is a
specific email list for CASTEP NMR named "CCP-NC-DISCUSS", which you
will find on the CCPNC website
http://www.ccpnc.ac.uk/
sincerely
Keith Refson
On 25/02/16 10:42, Keith Refson wrote:
> Hi,
>
> I'm afraid that NMR chemical shifts for magnetic systems are not
> implemented in CASTEP. My understanding is that there are still
> some theory challenges to be overcome before this is possible.
>
> You might get a fuller answer as to why if you were to ask on the CASTEP
> mailing list.
>
> sincerely
>
> Keith Refson
>
> On 24/02/16 19:58, Laidig, Bill laidig.wd=-=pg.com wrote:
>> Dear Phil,
>>
>> Thanks. I ran the job with these modifications (after I figured out
>> how to specify then thru the Material Studio interface) and the
>> density/charges are identical to before. The NMR job part doesn’t seem
>> to print the chemical shift tensor results anymore just the EFG tensor.
>> I have attached the input files.
>>
>> Thanks again,
>>
>> Bill
>>
>> task : SinglePoint
>>
>> comment : CASTEP calculation from Materials Studio
>>
>> xc_functional : PBE
>>
>> spin_polarized : true
>>
>> spin : 6
>>
>> opt_strategy : Default
>>
>> page_wvfns : 0
>>
>> cut_off_energy : 610.000000000000000
>>
>> grid_scale : 2.000000000000000
>>
>> fine_grid_scale : 3.000000000000000
>>
>> finite_basis_corr : 0
>>
>> elec_energy_tol : 5.000000000000000e-007
>>
>> max_scf_cycles : 100
>>
>> fix_occupancy : true
>>
>> metals_method : dm
>>
>> mixing_scheme : Pulay
>>
>> mix_charge_amp : 0.500000000000000
>>
>> mix_spin_amp : 2.000000000000000
>>
>> mix_charge_gmax : 1.500000000000000
>>
>> mix_spin_gmax : 1.500000000000000
>>
>> mix_history_length : 20
>>
>> nextra_bands : 0
>>
>> num_dump_cycles : 0
>>
>> calculate_ELF : false
>>
>> calculate_stress : false
>>
>> popn_calculate : true
>>
>> calculate_hirshfeld : true
>>
>> calculate_densdiff : false
>>
>> popn_bond_cutoff : 3.000000000000000
>>
>> pdos_calculate_weights : false
>>
>> task : MagRes
>>
>> continuation : default
>>
>> comment : CASTEP calculation from Materials Studio
>>
>> xc_functional : PBE
>>
>> spin_polarized : true
>>
>> spin : 6
>>
>> opt_strategy : Default
>>
>> page_wvfns : 0
>>
>> cut_off_energy : 610.000000000000000
>>
>> grid_scale : 2.000000000000000
>>
>> fine_grid_scale : 3.000000000000000
>>
>> finite_basis_corr : 0
>>
>> elec_energy_tol : 5.000000000000000e-007
>>
>> max_scf_cycles : 100
>>
>> fix_occupancy : true
>>
>> metals_method : dm
>>
>> mixing_scheme : Pulay
>>
>> mix_charge_amp : 0.500000000000000
>>
>> mix_spin_amp : 2.000000000000000
>>
>> mix_charge_gmax : 1.500000000000000
>>
>> mix_spin_gmax : 1.500000000000000
>>
>> mix_history_length : 20
>>
>> nextra_bands : 0
>>
>> num_dump_cycles : 0
>>
>> magres_method : crystal
>>
>> magres_task : EFG
>>
>> magres_max_cg_steps : 250
>>
>> bs_max_iter : 250
>>
>> bs_max_cg_steps : 5
>>
>> bs_eigenvalue_tol : 1.0e-9
>>
>> pdos_calculate_weights : false
>>
>> bs_write_eigenvalues : false
>>
>> *From:*owner-chemistry+laidig.wd==pg.com(!)ccl.net
>> [mailto:owner-chemistry+laidig.wd==pg.com(!)ccl.net] *On Behalf Of *Phil
>> Hasnip phil.hasnip]~[york.ac.uk
>> *Sent:* Wednesday, February 24, 2016 12:59 PM
>> *To:* Laidig, Bill
>> *Subject:* CCL: CASTEP NMR problem for FeF2 Crystal
>>
>> Dear Bill,
>>
>> I haven't had chance to look at this in detail, but you don't seem to be
>> treating the system as magnetic which sounds like an error to me. Make
>> sure your param file has:
>>
>> spin_polarised : true
>>
>> I'd also recommend setting an initial spin polarisation to break the
>> initial up/down degeneracy, e.g.
>>
>> spin : 6.0
>>
>> Hope that helps,
>>
>> Phil Hasnip
>>
>> (CASTEP developer)
>>
>>
>> -----------------------------------------------------------------------------
>>
>> Dr Phil Hasnip Email: phil.hasnip(!)york.ac.uk
>> <mailto:phil.hasnip(!)york.ac.uk>
>> Dept of Physics
>> University of York Tel: +44 (0)1904 324624
>> York YO10 5DD
>>
>> On 24 February 2016 at 16:00, Laidig, Bill laidig.wd^_^pg.com
>> <http://pg.com> <owner-chemistry(!)ccl.net
>> <mailto:owner-chemistry(!)ccl.net>> wrote:
>>
>> All,
>>
>> I am relatively new to doing QM calculations on periodic systems and am
>> getting very poor (basically wrong) NMR predictions for the FeF2
>> crystal. I am using CASTEP but I don’t really think this is a problem
>> specific to CASTEP. I am getting good results for NaF and ZnF2, so I
>> was suspicious that I may have the converged to a nonphysical spin state
>> for iron. Here are chemical shift predictions:
>>
>>
>> ========================================================================
>>
>> | Chemical Shielding and Electric Field Gradient
>> Tensors |
>>
>>
>> |----------------------------------------------------------------------|
>>
>> | Nucleus Shielding tensor EFG
>> Tensor |
>>
>> | Species Ion Iso(ppm) Aniso(ppm) Asym Cq(MHz)
>> Eta |
>>
>> | F 1 1271.85 -380.78 0.58 -3.303E+02
>> 0.26 |
>>
>> | F 2 1271.85 -380.78 0.58 -3.303E+02
>> 0.26 |
>>
>> | F 3 1271.85 -380.78 0.58 -3.303E+02
>> 0.26 |
>>
>> | F 4 1271.85 -380.78 0.58 -3.303E+02
>> 0.26 |
>>
>> | Fe 1 -38305.22 -5533.06 0.57 2.143E+01
>> 0.30 |
>>
>> | Fe 2 -38305.22 -5533.06 0.57 2.143E+01
>> 0.30 |
>>
>>
>> ========================================================================
>>
>> The 19F values are extremely high. The calculation seems to have
>> converged OK on energy/density, but the Mulliken charges seem
>> qualitatively wrong:
>>
>> Atomic Populations (Mulliken)
>>
>> -----------------------------
>>
>> Species Ion s p d f Total Charge (e)
>>
>> ==============================================================
>>
>> F 1 1.95 5.54 0.00 0.00 7.49 -0.49
>>
>> F 2 1.95 5.54 0.00 0.00 7.49 -0.49
>>
>> F 3 1.95 5.54 0.00 0.00 7.49 -0.49
>>
>> F 4 1.95 5.54 0.00 0.00 7.49 -0.49
>>
>> Fe 1 0.24 0.29 6.49 0.00 7.02 0.98
>>
>> Fe 2 0.24 0.29 6.49 0.00 7.02 0.98
>>
>> ==============================================================
>>
>> I noticed that the program does atomic calculations at the beginning
>> which I assume are used to get a starting wavefuntion/density. For iron
>> it is doing this calculation:
>>
>> Atomic calculation performed for Fe: 1s2 2s2 2p6 3s2 3p6 3d6 4s1.75
>>
>> Converged in 92 iterations to an ae energy of -34623.571 eV
>>
>> Identity difference: 3.08E-03
>>
>> ============================================================
>>
>> | Pseudopotential Report - Date of generation 24-02-2016 |
>>
>> ------------------------------------------------------------
>>
>> | Element: Fe Ionic charge: 8.00 Level of theory: PBE |
>>
>> | Atomic Solver: Koelling-Harmon |
>>
>> | |
>>
>> | Reference Electronic Structure |
>>
>> | Orbital Occupation Energy |
>>
>> | 3d 6.000 -0.348 |
>>
>> | 4s 1.750 -0.256 |
>>
>> | |
>>
>> | Pseudopotential Definition |
>>
>> | Beta l e Rc scheme norm |
>>
>> | 1 0 -0.256 2.207 qc 0 |
>>
>> | 2 0 0.250 2.207 qc 0 |
>>
>> | 3 2 -0.348 1.997 qc 0 |
>>
>> | 4 2 0.250 1.997 qc 0 |
>>
>> | loc 1 0.000 1.997 pn 0 |
>>
>> | |
>>
>> | Augmentation charge Rinner = 1.505 |
>>
>> | Partial core correction Rc = 1.505 |
>>
>> ------------------------------------------------------------
>>
>> | "1|2|2.2|1.5|9.6|10.7|12.1|40UU:32U2U2{4s1.75}(compat7 |
>>
>> | )[]" |
>>
>> ------------------------------------------------------------
>>
>> | Author: Chris J. Pickard, Cambridge University |
>>
>> ============================================================
>>
>> Note the 4s with 1.75 occupancy. Is this to allow for either high or
>> low spin cases automatically?
>>
>> Any help understanding how to fix this calculation (and understand what
>> is going on) is appreciated.
>>
>> Thanks,
>>
>> Bill
>>
>> Bill Laidig
>>
>> BRTC-BRB
>>
>> 8611 Beckett Rd
>>
>> West Chester, OH
>>
>> 45069-7053
>>
>> Office - 513-634-8968 <tel:513-634-8968>
>>
>> eFax - 513-277-7991 <tel:513-277-7991>
>>
From owner-chemistry@ccl.net Thu Feb 25 07:53:01 2016
From: "Mike Towler mdt26() cam.ac.uk" <owner-chemistry~~server.ccl.net>
To: CCL
Subject: CCL: QMC summer school - Tuscany, Italy - July 2016
Message-Id: <-52044-160225062147-22444-eEubSNeP5hOe9v3UgT+2Og~~server.ccl.net>
X-Original-From: "Mike Towler" <mdt26++cam.ac.uk>
Date: Thu, 25 Feb 2016 06:21:32 -0500
Sent to CCL by: "Mike Towler" [mdt26*o*cam.ac.uk]
SUMMER SCHOOL ANNOUNCEMENT
"Quantum Monte Carlo and the CASINO program X"
===============================================
Sat 23rd - Sat 30th July 2016
Apuan Alps Centre for Physics :: TTI
Vallico Sotto, Tuscany, Italy
https://vallico.net/casinoqmc/summer-schools/
https://vallico.net/tti/tti.html
VENUE POSTER :
https://vallico.net/tti/aacfp_poster_2015.pdf
The tenth international summer school in the series "Quantum Monte Carlo
and the CASINO program" will take place in the last week of July 2016 at
the TTI monastery in the Tuscan Apuan Alps in Italy, organized and hosted
by members and associates of Cambridge University physics department's
Theory of Condensed Matter Group. The aim of the school is to give
students a thorough introduction to quantum Monte Carlo as a method for
performing very high accuracy calculations of the electronic structure of
atoms, molecules, and materials. The course is designed for quantum
chemists or theoretical physicists who have no previous experience with
this technique; people at any stage of their career who are interested are
welcome to take part.
The monastery - incorporating the Apuan Alps Centre for Physics - is a
unique venue where the magnificent location and community spirit have
inspired a long series of memorable schools and workshops since it first
opened its doors more than ten years ago. It is a delightful 15th century
building incorporating an ancient church, and is situated in the isolated
but spectacular setting of the Tuscan mountain village of Vallico Sotto.
The various buildings are fully equipped with the relevant presentation
and computer technology, and have recently emerged from a year-long
restoration and refurbishment. All accommodation is on-site or in other
houses in the village. As with all events at the Institute, formal
lectures are restricted to the mornings, and participants are encouraged
to spend much of the rest of the day in active contemplation and
discussion of the issues at hand. Practical computer exercises after lunch
will be followed by a programme of recreational activities such as
mountain walks, cave trips, and city visits organized for the latter half
of most afternoons; the days generally conclude with pleasant evening
meals in local family restaurants.
Describing the complex behaviour of materials at the atomic level requires
a sophisticated description of the correlated motion of the electrons.
Quantum Monte Carlo (QMC) is an increasingly popular and explicitly
many-body method with the unique capability of yielding highly accurate
results whilst also exhibiting a very favourable scaling of computational
cost with system size, and essentially perfect parallel scaling up to (at
least) hundreds of thousands of computer cores. Over the last twenty
years, the Cambridge group have been researching QMC methods and we have
created a powerful, general computer program - CASINO - to carry out the
calculations. The school will focus both on the basic theory of QMC and on
more advanced practical techniques, and will include a thorough
introduction to the CASINO program. A background in density functional
theory or similar - though not essential - is normally thought to be
useful.
The QMC community associated with these meetings has its own participatory
website and discussion forum where one can find further information about
the method, together with a comprehensive archive of talks and papers:
http://vallico.net/casinoqmc/
Instructors at the school will include the main authors of the CASINO
program: Dr. Pablo Lopez Rios (Cambridge), Dr. Neil Drummond (Lancaster)
and Dr. Mike Towler (Florence/Cambridge) assisted by Dr. Sam Azadi (UCL).
Participants who need to fly to Italy would normally book a flight to Pisa
airport (or conceivably Florence) from where onward transportation will be
arranged. Other airports such as Milano/Roma are possible if you don't
mind a longer train trip. Details of previous schools - including
photographs and commentary from the participants - are available on the
CASINO-QMC web site: http://vallico.net/casinoqmc/summer-schools
Interested students should email Mike Towler (mdt26 at cam.ac.uk) for
registration and further information.
TTI IS AVAILABLE AS A GENERAL EVENTS VENUE. PLEASE ASK.
From owner-chemistry@ccl.net Thu Feb 25 08:27:01 2016
From: "Reza Shojaei shojaei81**gmail.com" <owner-chemistry%%server.ccl.net>
To: CCL
Subject: CCL:G: Periodic boundary condition
Message-Id: <-52045-160225081103-28042-+1JNJ+GJr8niOPfHyMaiCw%%server.ccl.net>
X-Original-From: "Reza Shojaei" <shojaei81**gmail.com>
Date: Thu, 25 Feb 2016 08:11:02 -0500
Sent to CCL by: "Reza Shojaei" [shojaei81]~[gmail.com]
Dear all,
I try to start a new job using pbc in Gaussian. Apparantely a special format of input is needed and some websites provide the *cif files. what is the best way to build an input file.
Regards,
Reza
From owner-chemistry@ccl.net Thu Feb 25 09:02:01 2016
From: "Guzman, Francisco fg58[#]njit.edu" <owner-chemistry(~)server.ccl.net>
To: CCL
Subject: CCL:G: not optimized in G09
Message-Id: <-52046-160225082343-496-tbMh1eYYLKJJr8W22dUFcg(~)server.ccl.net>
X-Original-From: "Guzman, Francisco" <fg58]=[njit.edu>
Content-Type: multipart/alternative; boundary=001a114a797414e5cb052c98171b
Date: Thu, 25 Feb 2016 08:23:37 -0500
MIME-Version: 1.0
Sent to CCL by: "Guzman, Francisco" [fg58,,njit.edu]
--001a114a797414e5cb052c98171b
Content-Type: text/plain; charset=UTF-8
Just to add, one of your dihedrals is -180 degrees (d7 = - 180).
Sometimes having an angle or dihedral of 180 deg causes the optimization
errors as the calculation cannot converge. Try making it -178, and
optimize that structure. The difference in energy won't be too much, less
than 1kcal/mol from my experience.
On Thu, Feb 25, 2016 at 12:33 AM, David Shobe avidshobe#%#yahoo.com <
owner-chemistry===ccl.net> wrote:
> Sometimes Gaussian just needs more "steps" (iterations of the geometry
> search routine). You can specify the maximum number of steps using for
> example popt(maxcyc=100,z-matrix). A thing to look for in the output file
> is a couple of lines like this:
> Optimization stopped. -- Number of steps exceeded, NStep= 56
> Also look at the "Derivative Info." in the table Gaussian prints shortly
> after those lines. If the -DE/DX values are essentially zero (except for
> the frozen bond length) but the geometry still isn't optimized, I've found
> it often helps to use popt=(calcfc,z-matrix).
>
>
>
> On Wednesday, February 24, 2016 6:43 PM, Kumar D kd2f-*-
> mtmail.mtsu.edu <owner-chemistry**ccl.net> wrote:
>
>
>
> Sent to CCL by: "Kumar D" [kd2f_-_mtmail.mtsu.edu]
> Dear CCLusers,
>
> I have included my input file. I have tried both 'Popt' and opt=z-matrix
> and
> got an error message (Error termination request processed by link 9999.
> Error termination via Lnk1e in /usr/local/Gaussian09/AMD64/g09/l9999.exe)
> for
> optimization. Could you anyone suggest how to get optimized parameters.
>
> Thank you in advance.
>
>
> -------------------------------------------------
> #P B3LYP/6-31+G* Opt=Z-matrix
>
> Geometry Optimization
>
> -1 1
> C
> O 1 r2
> C 1 r3 2 a3
> H 3 r4 1 a4 2 d4
> H 3 r5 1 a5 2 d5
> H 3 r6 1 a6 2 d6
> C 1 r7 2 a7 3 d7
> H 7 r8 1 a8 2 d8
> H 7 r9 1 a9 2 d9
> H 7 r10 1 a10 2 d10
> F 1 r11 2 a11 3 d11
> Variables:
> r2= 1.2584000
> r3= 1.5400000
> a3= 119.8865269
> r4= 1.0700000
> a4= 109.4712025
> d4= 179.9888926
> r5= 1.0700000
> a5= 109.4712025
> d5= -60.0110926
> r6= 1.0700000
> a6= 109.4712313
> d6= 59.9889000
> r7= 1.5400000
> a7= 120.2269461
> d7= -180.0000000
> r8= 1.0700000
> a8= 109.4712025
> d8= 120.0050187
> r9= 1.0700000
> a9= 109.4712025
> d9= -119.9949665
> r10= 1.0700000
> a10= 109.4712313
> d10= 0.0050261
> a11= 90.000
> d11= 90.000
> Constants:
> r11= 2.0000> ------_Part_2203866_119310880.1456378384136
> Content-Type: text/html; charsetUTF-8
> Content-Transfer-Encoding: quoted-printable
>
> <html><head></head><body><div style="color:#000; background-color:#fff;
> font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande,
> sans-serif;font-size:13px"><div
> id="yui_3_16_0_1_1456376443577_8796">Sometimes Gaussian just needs more
> "steps" (iterations of the geometry search routine). You can specify
> the maximum number of steps using for example popt(maxcyc=100,z-matrix).
> A thing to look for in the output file is a couple of lines like
> this:<br></div><div id="yui_3_16_0_1_1456376443577_8796"
> class=""> Optimization stopped.</div><div
> id="yui_3_16_0_1_1456376443577_8796" class=""> -- Number of
> steps exceeded, NStep= 56</div><div dir="ltr"
> id="yui_3_16_0_1_1456376443577_9375" class=""><br
> id="yui_3_16_0_1_1456376443577_9377" class=""></div><div dir="ltr"
> id="yui_3_16_0_1_1456376443577_9375" class="">Also look at the "Derivative
> Info." in the table Gaussian prints shortly after those lines. If the
> -DE/DX values are essentially zero (except for the frozen bond length) but
> the geometry still isn't optimized, I've found it often helps to use
> popt=(calcfc,z-matrix). </div><div dir="ltr"
> id="yui_3_16_0_1_1456376443577_9375" class=""><br></div><div dir="ltr"
> id="yui_3_16_0_1_1456376443577_9375" class=""><br></div> <div
> class="qtdSeparateBR"><br><br></div><div class="yahoo_quoted"
> style="display: block;"> <div style="font-family: HelveticaNeue, Helvetica
> Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 13px;"> <div
> style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida
> Grande, sans-serif; font-size: 16px;"> <div dir="ltr"><font size="2"
> face="Arial"> On Wednesday, February 24, 2016 6:43 PM, Kumar D kd2f-*-
> mtmail.mtsu.edu <owner-chemistry**ccl.net> wrote:<br></font></div>
> <br><br> <div class="y_msg_container"><br>Sent to CCL by: "Kumar D" [
> kd2f_-_mtmail.mtsu.edu]<br>Dear CCLusers,<br><br>I have included my input
> file. I have tried both 'Popt' and opt=z-matrix and <br>got an error
> message (Error termination request processed by link 9999.<br> Error
> termination via Lnk1e in /usr/local/Gaussian09/AMD64/g09/l9999.exe) for
> <br>optimization. Could you anyone suggest how to get optimized
> parameters.<br><br>Thank you in
> advance.<br><br><br>-------------------------------------------------<br>#P
> B3LYP/6-31+G* Opt=Z-matrix<br><br>Geometry Optimization<br><br>-1
> 1<br>C<br>O 1 r2<br>C
> 1 r3
> 2 a3<br>H 3
> r4 1
> a4 2
> d4<br>H 3 r5
> 1 a5
> 2 d5<br>H
> 3 r6
> 1 a6
> 2 d6<br>C 1
> r7 2
> a7 3
> d7<br>H 7 r8
> 1 a8
> 2 d8<br>H
> 7 r9
> 1 a9
> 2 d9<br>H 7
> r10 1
> a10 2
> d10<br>F 1 r11
> 2 a11
> 3 d11<br>Variables:<br>r2=
> 1.2584000<br>r3= 1.5400000<br>a3= 119.8865269<br>r4= 1.0700000<br>a4=
> 109.4712025<br>d4= 179.9888926<br>r5= 1.0700000 <br>a5=
> 109.4712025<br>d5= -60.0110926<br>r6= 1.0700000<br>a6= 109.4712313<br>d6=
> 59.9889000<br>r7= 1.5400000<br>a7= 120.2269461<br>d7= -180.0000000<br>r8=
> 1.0700000<br>a8= 109.4712025<br>d8= 120.0050187<br>r9= 1.0700000<br>a9=
> 109.4712025<br>d9= -119.9949665<br>r10= 1.0700000<br>a10=
> 109.4712313<br>d10= 0.0050261<br>a11= 90.000<br>d11=
> 90.000<br>Constants:<br>r11= 2.0000<br><br><br><br>-= This is automatically
> added to each message by the mailing script =-<br>To recover the email
> address of the author of the message, please change<br><br>look up the
> X-Original-From: line in the mail header.<br><br>E-mail to subscribers: <a
> ymailto="mailto:CHEMISTRY**ccl.net" href="mailto:CHEMISTRY**ccl.net
> ">CHEMISTRY**ccl.net</a> or use:<br> <a href="" target="_blank"</a><br><br>E-mail to
> administrators: <a ymailto="mailto:CHEMISTRY-REQUEST**ccl.net"
> href="mailto:CHEMISTRY-REQUEST**ccl.net">CHEMISTRY-REQUEST**ccl.net</a>
> or use<br> <a href="" target="_blank"</a><br><br> <br> <a href="" target="_blank"</a><br><br>Before posting,
> check wait time at: <a href="http://www.ccl.net/" target="_blank">
> http://www.ccl.net</a><br><br>Job: <a href="http://www.ccl.net/jobs"
> target="_blank">http://www.ccl.net/jobs </a><br>Conferences: <a href="
> http://server.ccl.net/chemistry/announcements/conferences/"
> target="_blank">http://server.ccl.net/chemistry/announcements/conferences/</a><br><br>Search
> Messages: <a href="http://www.ccl.net/chemistry/searchccl/index.shtml"
> target="_blank">http://www.ccl.net/chemistry/searchccl/index.shtml</a><br><br>If
> your mail bounces from CCL with 5.7.1 error, check:<br>
> <a href="http://www.ccl.net/spammers.txt" target="_blank"</a><br><br>RTFI: <a href="
> http://www.ccl.net/chemistry/aboutccl/instructions/" target="_blank">
> http://www.ccl.net/chemistry/aboutccl/instructions/</a><br><br><br><br><br></div>
> </div> </div> </div></div></body></html>
--
Francisco Guzman
PhD Candidate
Otto H. York Department of Chemical, Biological and Pharmaceutical
Engineering
New Jersey Institute of Technology
Email: fg58===njit.edu, guzman.research===gmail.com
Cell: 347-806-3977
--001a114a797414e5cb052c98171b
Content-Type: text/html; charset=UTF-8
Content-Transfer-Encoding: quoted-printable
<div dir=3D"ltr"><div>Just to add, one of your dihedrals is -180 degrees (d=
7 =3D - 180).<br><br></div>Sometimes having an angle or dihedral of 180 deg=
causes the optimization errors as the calculation cannot converge.=C2=A0 T=
ry making it -178, and optimize that structure. The difference in energy wo=
n't be too much, less than 1kcal/mol from my experience.<br></div><div =
class=3D"gmail_extra"><br><div class=3D"gmail_quote">On Thu, Feb 25, 2016 a=
t 12:33 AM, David Shobe avidshobe#%#<a href=3D"http://yahoo.com">yahoo.com<=
/a> <span dir=3D"ltr"><<a href=3D"mailto:owner-chemistry===ccl.net" target=
=3D"_blank">owner-chemistry===ccl.net</a>></span> wrote:<br><blockquote cl=
ass=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1px #ccc solid;p=
adding-left:1ex">Sometimes Gaussian just needs more "steps" (iter=
ations of the geometry search routine).=C2=A0 You can specify the maximum n=
umber of steps using for example popt(maxcyc=3D100,z-matrix).=C2=A0 A thing=
to look for in the output file is a couple of lines like this:<br>
=C2=A0Optimization stopped.=C2=A0 =C2=A0 -- Number of steps exceeded, =C2=
=A0NStep=3D =C2=A056<br>
Also look at the "Derivative Info." in the table Gaussian prints =
shortly after those lines.=C2=A0 If the -DE/DX values are essentially zero =
(except for the frozen bond length) but the geometry still isn't optimi=
zed, I've found it often helps to use popt=3D(calcfc,z-matrix). =C2=A0<=
br>
<div><div class=3D"h5"><br>
<br>
<br>
=C2=A0 =C2=A0 On Wednesday, February 24, 2016 6:43 PM, Kumar D kd2f-*-<a hr=
ef=3D"http://mtmail.mtsu.edu" rel=3D"noreferrer" target=3D"_blank">mtmail.m=
tsu.edu</a> <owner-chemistry**<a href=3D"http://ccl.net" rel=3D"noreferr=
er" target=3D"_blank">ccl.net</a>> wrote:<br>
<br>
<br>
<br>
Sent to CCL by: "Kumar=C2=A0 D" [<a href=3D"http://kd2f_-_mtmail.=
mtsu.edu" rel=3D"noreferrer" target=3D"_blank">kd2f_-_mtmail.mtsu.edu</a>]<=
br>
Dear CCLusers,<br>
<br>
I have included my input file. I have tried both 'Popt' and opt=3Dz=
-matrix and=C2=A0<br>
got an error message (Error termination request processed by link 9999.<br>
=C2=A0Error termination via Lnk1e in /usr/local/Gaussian09/AMD64/g09/l9999.=
exe) for<br>
optimization. Could you anyone suggest how to get optimized parameters.<br>
<br>
Thank you in advance.<br>
<br>
<br>
-------------------------------------------------<br>
#P B3LYP/6-31+G* Opt=3DZ-matrix<br>
<br>
Geometry Optimization<br>
<br>
-1 1<br>
C<br>
O=C2=A0=C2=A0=C2=A0 1=C2=A0=C2=A0=C2=A0 r2<br>
C=C2=A0=C2=A0=C2=A0 1=C2=A0=C2=A0=C2=A0 r3=C2=A0=C2=A0=C2=A0 =C2=A0=C2=A0=
=C2=A0 2=C2=A0=C2=A0=C2=A0 a3<br>
H=C2=A0=C2=A0=C2=A0 3=C2=A0=C2=A0=C2=A0 r4=C2=A0=C2=A0=C2=A0 =C2=A0=C2=A0=
=C2=A0 1=C2=A0=C2=A0=C2=A0 a4=C2=A0=C2=A0=C2=A0 =C2=A0=C2=A0=C2=A0 2=C2=A0=
=C2=A0=C2=A0 d4<br>
H=C2=A0=C2=A0=C2=A0 3=C2=A0=C2=A0=C2=A0 r5=C2=A0=C2=A0=C2=A0 =C2=A0=C2=A0=
=C2=A0 1=C2=A0=C2=A0=C2=A0 a5=C2=A0=C2=A0=C2=A0 =C2=A0=C2=A0=C2=A0 2=C2=A0=
=C2=A0=C2=A0 d5<br>
H=C2=A0=C2=A0=C2=A0 3=C2=A0=C2=A0=C2=A0 r6=C2=A0=C2=A0=C2=A0 =C2=A0=C2=A0=
=C2=A0 1=C2=A0=C2=A0=C2=A0 a6=C2=A0=C2=A0=C2=A0 =C2=A0=C2=A0=C2=A0 2=C2=A0=
=C2=A0=C2=A0 d6<br>
C=C2=A0=C2=A0=C2=A0 1=C2=A0=C2=A0=C2=A0 r7=C2=A0=C2=A0=C2=A0 =C2=A0=C2=A0=
=C2=A0 2=C2=A0=C2=A0=C2=A0 a7=C2=A0=C2=A0=C2=A0 =C2=A0=C2=A0=C2=A0 3=C2=A0=
=C2=A0=C2=A0 d7<br>
H=C2=A0=C2=A0=C2=A0 7=C2=A0=C2=A0=C2=A0 r8=C2=A0=C2=A0=C2=A0 =C2=A0=C2=A0=
=C2=A0 1=C2=A0=C2=A0=C2=A0 a8=C2=A0=C2=A0=C2=A0 =C2=A0=C2=A0=C2=A0 2=C2=A0=
=C2=A0=C2=A0 d8<br>
H=C2=A0=C2=A0=C2=A0 7=C2=A0=C2=A0=C2=A0 r9=C2=A0=C2=A0=C2=A0 =C2=A0=C2=A0=
=C2=A0 1=C2=A0=C2=A0=C2=A0 a9=C2=A0=C2=A0=C2=A0 =C2=A0=C2=A0=C2=A0 2=C2=A0=
=C2=A0=C2=A0 d9<br>
H=C2=A0=C2=A0=C2=A0 7=C2=A0=C2=A0=C2=A0 r10=C2=A0=C2=A0=C2=A0 =C2=A0=C2=A0=
=C2=A0 1=C2=A0=C2=A0=C2=A0 a10=C2=A0=C2=A0=C2=A0 =C2=A0=C2=A0=C2=A0 2=C2=A0=
=C2=A0=C2=A0 d10<br>
F=C2=A0=C2=A0=C2=A0 1=C2=A0=C2=A0=C2=A0 r11=C2=A0=C2=A0=C2=A0 =C2=A0=C2=A0=
=C2=A0 2=C2=A0=C2=A0=C2=A0 a11=C2=A0=C2=A0=C2=A0 =C2=A0=C2=A0=C2=A0 3=C2=A0=
=C2=A0=C2=A0 d11<br>
Variables:<br>
r2=3D 1.2584000<br>
r3=3D 1.5400000<br>
a3=3D 119.8865269<br>
r4=3D 1.0700000<br>
a4=3D 109.4712025<br>
d4=3D 179.9888926<br>
r5=3D 1.0700000=C2=A0=C2=A0=C2=A0<br>
a5=3D 109.4712025<br>
d5=3D -60.0110926<br>
r6=3D 1.0700000<br>
a6=3D 109.4712313<br>
d6=3D 59.9889000<br>
r7=3D 1.5400000<br>
a7=3D 120.2269461<br>
d7=3D -180.0000000<br>
r8=3D 1.0700000<br>
a8=3D 109.4712025<br>
d8=3D 120.0050187<br>
r9=3D 1.0700000<br>
a9=3D 109.4712025<br>
d9=3D -119.9949665<br>
r10=3D 1.0700000<br>
a10=3D 109.4712313<br>
d10=3D 0.0050261<br>
a11=3D 90.000<br>
d11=3D 90.000<br>
Constants:<br>
r11=3D 2.0000<br>
<br>
<br>
<br>
</div></div>-=3D This is automatically added to each message by the mailing=
script =3D-=C2=A0 =C2=A0 =C2=A0=C2=A0 =C2=A0 =C2=A0Subscribe/Unsubscribe:<=
br>
=C2=A0 =C2=A0 =C2=A0Job: <a href=3D"http://www.ccl.net/jobs" rel=3D"norefer=
rer" target=3D"_blank">http://www.ccl.net/jobs</a> =C2=A0 =C2=A0 =C2=A0----=
--_Part_2203866_119310880.1456378384136<br>
Content-Type: text/html; charsetUTF-8<br>
Content-Transfer-Encoding: quoted-printable<br>
<br>
<html><head></head><body><div style=3D"colo=
r:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, H=
elvetica, Arial, Lucida Grande, sans-serif;font-size:13px"><div =
id=3D"yui_3_16_0_1_1456376443577_8796">Sometimes Gaussian just=
needs more "steps" (iterations of the geometry search routine). =
&nbsp;You can specify the maximum number of steps using for example pop=
t(maxcyc=3D100,z-matrix). &nbsp;A thing to look for in the output file =
is a couple of lines like this:<br></div><div id=3D"yui=
_3_16_0_1_1456376443577_8796" class=3D"">&nbsp;Optimi=
zation stopped.</div><div id=3D"yui_3_16_0_1_1456376443577_87=
96" class=3D"">&nbsp; &nbsp; -- Number of steps e=
xceeded, &nbsp;NStep=3D &nbsp;56</div><div dir=3D"ltr=
" id=3D"yui_3_16_0_1_1456376443577_9375" class=3D""=
;><br id=3D"yui_3_16_0_1_1456376443577_9377" class=3D"=
"></div><div dir=3D"ltr" id=3D"yui_3_16_0_1=
_1456376443577_9375" class=3D"">Also look at the "De=
rivative Info." in the table Gaussian prints shortly after those lines=
. &nbsp;If the -DE/DX values are essentially zero (except for the froze=
n bond length) but the geometry still isn't optimized, I've found i=
t often helps to use popt=3D(calcfc,z-matrix). &nbsp;</div><di=
v dir=3D"ltr" id=3D"yui_3_16_0_1_1456376443577_9375" cl=
ass=3D""><br></div><div dir=3D"ltr" i=
d=3D"yui_3_16_0_1_1456376443577_9375" class=3D""><=
;br></div> <div class=3D"qtdSeparateBR"><br>=
<br></div><div class=3D"yahoo_quoted" style=3D&quo=
t;display: block;"> <div style=3D"font-family: HelveticaNeu=
e, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: =
13px;"> <div style=3D"font-family: HelveticaNeue, Helvetica=
Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"&=
gt; <div dir=3D"ltr"><font size=3D"2" face=3D&=
quot;Arial"> On Wednesday, February 24, 2016 6:43 PM, Kumar D kd2f-=
*-<a href=3D"http://mtmail.mtsu.edu" rel=3D"noreferrer" target=3D"_blank">m=
tmail.mtsu.edu</a> &lt;owner-chemistry**<a href=3D"http://ccl.net" rel=
=3D"noreferrer" target=3D"_blank">ccl.net</a>&gt; wrote:<br></=
font></div>=C2=A0 <br><br> <div class=3D"y_msg=
_container"><br>Sent to CCL by: "Kumar&nbsp; D"=
[<a href=3D"http://kd2f_-_mtmail.mtsu.edu" rel=3D"noreferrer" target=3D"_b=
lank">kd2f_-_mtmail.mtsu.edu</a>]<br>Dear CCLusers,<br><br&g=
t;I have included my input file. I have tried both 'Popt' and opt=
=3Dz-matrix and&nbsp; <br>got an error message (Error termination=
request processed by link 9999.<br> Error termination via Lnk1e in /=
usr/local/Gaussian09/AMD64/g09/l9999.exe) for <br>optimization. Could=
you anyone suggest how to get optimized parameters.<br><br>Tha=
nk you in advance.<br><br><br>---------------------------=
----------------------<br>#P B3LYP/6-31+G* Opt=3DZ-matrix<br>&l=
t;br>Geometry Optimization<br><br>-1 1<br>C<br>O=
&nbsp;&nbsp;&nbsp; 1&nbsp;&nbsp;&nbsp; r2<br>=
C&nbsp;&nbsp;&nbsp; 1&nbsp;&nbsp;&nbsp; r3&nbsp=
;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp; 2&nbsp;&nbsp;&=
amp;nbsp; a3<br>H&nbsp;&nbsp;&nbsp; 3&nbsp;&nbsp;=
&nbsp; r4&nbsp;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp; =
1&nbsp;&nbsp;&nbsp; a4&nbsp;&nbsp;&nbsp; &nbsp;=
&nbsp;&nbsp; 2&nbsp;&nbsp;&nbsp; d4<br>H&nbsp=
;&nbsp;&nbsp; 3&nbsp;&nbsp;&nbsp; r5&nbsp;&nbsp=
;&nbsp; &nbsp;&nbsp;&nbsp; 1&nbsp;&nbsp;&nbsp; =
a5&nbsp;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp; 2&nbsp;=
&nbsp;&nbsp; d5<br>H&nbsp;&nbsp;&nbsp; 3&nbsp=
;&nbsp;&nbsp; r6&nbsp;&nbsp;&nbsp; &nbsp;&nbsp;=
&nbsp; 1&nbsp;&nbsp;&nbsp; a6&nbsp;&nbsp;&nbsp;=
&nbsp;&nbsp;&nbsp; 2&nbsp;&nbsp;&nbsp; d6<br>=
;C&nbsp;&nbsp;&nbsp; 1&nbsp;&nbsp;&nbsp; r7&nbs=
p;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp; 2&nbsp;&nbsp;=
&nbsp; a7&nbsp;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp; =
3&nbsp;&nbsp;&nbsp; d7<br>H&nbsp;&nbsp;&nbsp;=
7&nbsp;&nbsp;&nbsp; r8&nbsp;&nbsp;&nbsp; &nbsp=
;&nbsp;&nbsp; 1&nbsp;&nbsp;&nbsp; a8&nbsp;&nbsp=
;&nbsp; &nbsp;&nbsp;&nbsp; 2&nbsp;&nbsp;&nbsp; =
d8<br>H&nbsp;&nbsp;&nbsp; 7&nbsp;&nbsp;&nbsp;=
r9&nbsp;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp; 1&nbsp=
;&nbsp;&nbsp; a9&nbsp;&nbsp;&nbsp; &nbsp;&nbsp;=
&nbsp; 2&nbsp;&nbsp;&nbsp; d9<br>H&nbsp;&nbsp=
;&nbsp; 7&nbsp;&nbsp;&nbsp; r10&nbsp;&nbsp;&nbs=
p; &nbsp;&nbsp;&nbsp; 1&nbsp;&nbsp;&nbsp; a10&n=
bsp;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp; 2&nbsp;&nbs=
p;&nbsp; d10<br>F&nbsp;&nbsp;&nbsp; 1&nbsp;&n=
bsp;&nbsp; r11&nbsp;&nbsp;&nbsp; &nbsp;&nbsp;&n=
bsp; 2&nbsp;&nbsp;&nbsp; a11&nbsp;&nbsp;&nbsp; &=
;nbsp;&nbsp;&nbsp; 3&nbsp;&nbsp;&nbsp; d11<br>Var=
iables:<br>r2=3D 1.2584000<br>r3=3D 1.5400000<br>a3=3D 11=
9.8865269<br>r4=3D 1.0700000<br>a4=3D 109.4712025<br>d4=
=3D 179.9888926<br>r5=3D 1.0700000&nbsp;&nbsp;&nbsp; <=
br>a5=3D 109.4712025<br>d5=3D -60.0110926<br>r6=3D 1.0700000=
<br>a6=3D 109.4712313<br>d6=3D 59.9889000<br>r7=3D 1.5400=
000<br>a7=3D 120.2269461<br>d7=3D -180.0000000<br>r8=3D 1=
.0700000<br>a8=3D 109.4712025<br>d8=3D 120.0050187<br>r9=
=3D 1.0700000<br>a9=3D 109.4712025<br>d9=3D -119.9949665<br&=
gt;r10=3D 1.0700000<br>a10=3D 109.4712313<br>d10=3D 0.0050261&l=
t;br>a11=3D 90.000<br>d11=3D 90.000<br>Constants:<br>r=
11=3D 2.0000<br><br><br><br>-=3D This is automatica=
lly added to each message by the mailing script =3D-<br>To recover th=
e email address of the author of the message, please change<br><br=
><br><br&g=
t;E-mail to subscribers: <a ymailto=3D"mailto:<a href=3D"mailto:CHE=
MISTRY">CHEMISTRY</a>**<a href=3D"http://ccl.net" rel=3D"noreferrer" target=
=3D"_blank">ccl.net</a>" href=3D"mailto:<a href=3D"mailto:CHEMIST=
RY">CHEMISTRY</a>**<a href=3D"http://ccl.net" rel=3D"noreferrer" target=3D"=
_blank">ccl.net</a>">CHEMISTRY**<a href=3D"http://ccl.net" rel=3D"n=
oreferrer" target=3D"_blank">ccl.net</a></a> or use:<br>&nb=
sp; &nbsp; &nbsp; <a href=3D"<a href=3D"http://www.ccl.net/=
cgi-bin/ccl/send_ccl_message" rel=3D"noreferrer" target=3D"_blank">http://w=
ww.ccl.net/cgi-bin/ccl/send_ccl_message</a>" target=3D"_blank&quo=
t;><a href=3D"http://www.ccl.net/cgi-bin/ccl/send_ccl_message" rel=3D"no=
referrer" target=3D"_blank">http://www.ccl.net/cgi-bin/ccl/send_ccl_message=
</a></a><br><br>E-mail to administrators: <a ymailto=
=3D"mailto:<a href=3D"mailto:CHEMISTRY-REQUEST">CHEMISTRY-REQUEST</a>*=
*<a href=3D"http://ccl.net" rel=3D"noreferrer" target=3D"_blank">ccl.net</a=
>" href=3D"mailto:<a href=3D"mailto:CHEMISTRY-REQUEST">CHEMISTRY-=
REQUEST</a>**<a href=3D"http://ccl.net" rel=3D"noreferrer" target=3D"_blank=
">ccl.net</a>">CHEMISTRY-REQUEST**<a href=3D"http://ccl.net" rel=3D=
"noreferrer" target=3D"_blank">ccl.net</a></a> or use<br>&n=
bsp; &nbsp; &nbsp; <a href=3D"<a href=3D"http://www.ccl.net=
/cgi-bin/ccl/send_ccl_message" rel=3D"noreferrer" target=3D"_blank">http://=
www.ccl.net/cgi-bin/ccl/send_ccl_message</a>" target=3D"_blank&qu=
ot;><a href=3D"http://www.ccl.net/cgi-bin/ccl/send_ccl_message" rel=3D"n=
oreferrer" target=3D"_blank">http://www.ccl.net/cgi-bin/ccl/send_ccl_messag=
e</a></a><br><br><br>&nb=
sp; &nbsp; &nbsp; <a href=3D"<a href=3D"http://www.ccl.net/=
chemistry/sub_unsub.shtml" rel=3D"noreferrer" target=3D"_blank">http://www.=
ccl.net/chemistry/sub_unsub.shtml</a>" target=3D"_blank">=
<a href=3D"http://www.ccl.net/chemistry/sub_unsub.shtml" rel=3D"noreferrer"=
target=3D"_blank">http://www.ccl.net/chemistry/sub_unsub.shtml</a></a&g=
t;<br><br>Before posting, check wait time at: <a href=3D&quo=
t;<a href=3D"http://www.ccl.net/" rel=3D"noreferrer" target=3D"_blank">http=
://www.ccl.net/</a>" target=3D"_blank"><a href=3D"http://=
www.ccl.net" rel=3D"noreferrer" target=3D"_blank">http://www.ccl.net</a><=
;/a><br><br>Job: <a href=3D"<a href=3D"http://www.cc=
l.net/jobs" rel=3D"noreferrer" target=3D"_blank">http://www.ccl.net/jobs</a=
>" target=3D"_blank"><a href=3D"http://www.ccl.net/jobs" =
rel=3D"noreferrer" target=3D"_blank">http://www.ccl.net/jobs</a> </a>=
<br>Conferences: <a href=3D"<a href=3D"http://server.ccl.net/=
chemistry/announcements/conferences/" rel=3D"noreferrer" target=3D"_blank">=
http://server.ccl.net/chemistry/announcements/conferences/</a>" target=
=3D"_blank"><a href=3D"http://server.ccl.net/chemistry/announc=
ements/conferences/" rel=3D"noreferrer" target=3D"_blank">http://server.ccl=
.net/chemistry/announcements/conferences/</a></a><br><br>=
Search Messages: <a href=3D"<a href=3D"http://www.ccl.net/chemistry=
/searchccl/index.shtml" rel=3D"noreferrer" target=3D"_blank">http://www.ccl=
.net/chemistry/searchccl/index.shtml</a>" target=3D"_blank"&=
gt;<a href=3D"http://www.ccl.net/chemistry/searchccl/index.shtml" rel=3D"no=
referrer" target=3D"_blank">http://www.ccl.net/chemistry/searchccl/index.sh=
tml</a></a><br><br>If your mail bounces from CCL with 5.7=
.1 error, check:<br>&nbsp; &nbsp; &nbsp; <a href=3D&qu=
ot;<a href=3D"http://www.ccl.net/spammers.txt" rel=3D"noreferrer" target=3D=
"_blank">http://www.ccl.net/spammers.txt</a>" target=3D"_blank&qu=
ot;><a href=3D"http://www.ccl.net/spammers.txt" rel=3D"noreferrer" targe=
t=3D"_blank">http://www.ccl.net/spammers.txt</a></a><br><br&=
gt;RTFI: <a href=3D"<a href=3D"http://www.ccl.net/chemistry/aboutcc=
l/instructions/" rel=3D"noreferrer" target=3D"_blank">http://www.ccl.net/ch=
emistry/aboutccl/instructions/</a>" target=3D"_blank"><a =
href=3D"http://www.ccl.net/chemistry/aboutccl/instructions/" rel=3D"norefer=
rer" target=3D"_blank">http://www.ccl.net/chemistry/aboutccl/instructions/<=
/a></a><br><br><br><br><br></div>=
=C2=A0 </div> </div>=C2=A0 </div></div></body>=
;</html></blockquote></div><br><br clear=3D"all"><br>-- <br><div clas=
s=3D"gmail_signature"><div dir=3D"ltr"><div><div dir=3D"ltr"><span style=3D=
"color:rgb(34,34,34);font-family:arial;font-size:small;font-style:normal;fo=
nt-variant:normal;font-weight:normal;letter-spacing:normal;line-height:norm=
al;text-align:start;text-indent:0px;text-transform:none;white-space:normal;=
word-spacing:0px;background-color:rgb(255,255,255);display:inline!important=
;float:none">Francisco Guzman</span><br style=3D"color:rgb(34,34,34);font-f=
amily:arial;font-size:small;font-style:normal;font-variant:normal;font-weig=
ht:normal;letter-spacing:normal;line-height:normal;text-align:start;text-in=
dent:0px;text-transform:none;white-space:normal;word-spacing:0px;background=
-color:rgb(255,255,255)"><span style=3D"color:rgb(34,34,34);font-family:ari=
al;font-size:small;font-style:normal;font-variant:normal;font-weight:normal=
;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;=
text-transform:none;white-space:normal;word-spacing:0px;background-color:rg=
b(255,255,255);display:inline!important;float:none">PhD Candidate</span><di=
v style=3D"color:rgb(34,34,34);font-family:arial;font-size:small;font-style=
:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-h=
eight:normal;text-align:start;text-indent:0px;text-transform:none;white-spa=
ce:normal;word-spacing:0px;background-color:rgb(255,255,255)"><span style=
=3D"background-color:rgb(255,255,255)"><font color=3D"#000000"></font></spa=
n>Otto H. York Department of Chemical, Biological and Pharmaceutical Engine=
ering<br>New Jersey Institute of Technology</div><div style=3D"color:rgb(34=
,34,34);font-family:arial;font-size:small;font-style:normal;font-variant:no=
rmal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align=
:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:=
0px;background-color:rgb(255,255,255)">Email:=C2=A0<font color=3D"#0000ff">=
<a href=3D"mailto:fg58===njit.edu" style=3D"color:rgb(17,85,204)" target=3D"_=
blank">fg58===njit.edu</a>,<span>=C2=A0</span><a href=3D"mailto:guzman.resear=
ch===gmail.com" style=3D"color:rgb(17,85,204)" target=3D"_blank">guzman.resea=
rch===gmail.com</a></font><br>Cell:<span>=C2=A0</span><a value=3D"+1347806397=
7" style=3D"color:rgb(17,85,204)">347-806-3977</a></div></div></div></div><=
/div>
</div>
--001a114a797414e5cb052c98171b--
From owner-chemistry@ccl.net Thu Feb 25 10:36:01 2016
From: "Abrash, Samuel sabrash+/-richmond.edu" <owner-chemistry!A!server.ccl.net>
To: CCL
Subject: CCL:G: not optimized in G09
Message-Id: <-52047-160225101655-12025-y0D4BI40JjXGfxSJOgfOcA!A!server.ccl.net>
X-Original-From: "Abrash, Samuel" <sabrash:+:richmond.edu>
Content-Language: en-US
Content-Transfer-Encoding: 8bit
Content-Type: text/plain; charset="utf-8"
Date: Thu, 25 Feb 2016 15:16:44 +0000
MIME-Version: 1.0
Sent to CCL by: "Abrash, Samuel" [sabrash---richmond.edu]
David's point is correct, but it's important to also check the progress of the optimization before you simply continue the job with additional steps. There are three different reasons a job may not converge, and they need to be treated differently. 1) The job may be smoothly converging, but may need additional steps. In this case, restarting the job from the starting point (you'll need to have created a checkpoint file in order to do this) with additional steps should be fine. 2) The structure is oscillating between two energetically equivalent structures. In this case adding additional steps will not help, since the structure will continue to oscillate. One possible solution (there are others) is to reduce the maximum stepsize to 10 or 5 (default is 30). 3) The molecule may have simply blown up, i.e., a set of derivatives is obtained that causes the distance between the atoms to increase to the point where no bonding exists. This is rare, and usually requires that the job be restarted from at least a slightly different initial geometry.
There are a number of different ways to check the progress of the optimization. My favorite is to view the output using Jmol. It has a tool that allows you to scroll through the geometries in each step of the optimization.
Best regards,
Sam
Samuel A. Abrash
Associate Professor, Department of Chemistry
Coordinator, Environmental Studies Program
University of Richmond
sabrash~!~richmond.edu
Cell: (804) 363-2597
www.richmond.edu/~sabrash
“At the time God created the world and desired to reveal the depth of His being from out of the hidden, the light came from darkness and they were joined together. Because of this, out of darkness came the light, and out of the hidden came the revealed and out of the good came evil and out of mercy came severe judgement, and everything is intertwined with everything else… the good inclination and the evil inclination, the right and the left.” The Zohar
-----Original Message-----
> From: owner-chemistry+sabrash==richmond.edu~!~ccl.net [mailto:owner-chemistry+sabrash==richmond.edu~!~ccl.net] On Behalf Of David Shobe avidshobe#%#yahoo.com
Sent: Thursday, February 25, 2016 12:33 AM
To: Abrash, Samuel
Subject: CCL:G: not optimized in G09
Sometimes Gaussian just needs more "steps" (iterations of the geometry search routine). You can specify the maximum number of steps using for example popt(maxcyc=100,z-matrix). A thing to look for in the output file is a couple of lines like this:
Optimization stopped. -- Number of steps exceeded, NStep= 56 Also look at the "Derivative Info." in the table Gaussian prints shortly after those lines. If the -DE/DX values are essentially zero (except for the frozen bond length) but the geometry still isn't optimized, I've found it often helps to use popt=(calcfc,z-matrix).
On Wednesday, February 24, 2016 6:43 PM, Kumar D kd2f-*-mtmail.mtsu.edu <owner-chemistry**ccl.net> wrote:
Sent to CCL by: "Kumar D" [kd2f_-_mtmail.mtsu.edu] Dear CCLusers,
I have included my input file. I have tried both 'Popt' and opt=z-matrix and got an error message (Error termination request processed by link 9999.
Error termination via Lnk1e in /usr/local/Gaussian09/AMD64/g09/l9999.exe) for optimization. Could you anyone suggest how to get optimized parameters.
Thank you in advance.
-------------------------------------------------
#P B3LYP/6-31+G* Opt=Z-matrix
Geometry Optimization
-1 1
C
O 1 r2
C 1 r3 2 a3
H 3 r4 1 a4 2 d4 H 3 r5 1 a5 2 d5 H 3 r6 1 a6 2 d6 C 1 r7 2 a7 3 d7 H 7 r8 1 a8 2 d8 H 7 r9 1 a9 2 d9 H 7 r10 1 a10 2 d10 F 1 r11 2 a11 3 d11
Variables:
r2= 1.2584000
r3= 1.5400000
a3= 119.8865269
r4= 1.0700000
a4= 109.4712025
d4= 179.9888926
r5= 1.0700000
a5= 109.4712025
d5= -60.0110926
r6= 1.0700000
a6= 109.4712313
d6= 59.9889000
r7= 1.5400000
a7= 120.2269461
d7= -180.0000000
r8= 1.0700000
a8= 109.4712025
d8= 120.0050187
r9= 1.0700000
a9= 109.4712025
d9= -119.9949665
r10= 1.0700000
a10= 109.4712313
d10= 0.0050261
a11= 90.000
d11= 90.000
Constants:
r11= 2.0000 ------=art_2203866_119310880.1456378384136
Content-Type: text/html; charset=F-8
Content-Transfer-Encoding: quoted-printable
<html><head></head><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:13px"><div id="yui_3_16_0_1_1456376443577_8796">Sometimes Gaussian just needs more "steps" (iterations of the geometry search routine). You can specify the maximum number of steps using for example popt(maxcyc=100,z-matrix). A thing to look for in the output file is a couple of lines like this:<br></div><div id="yui_3_16_0_1_1456376443577_8796" class=""> Optimization stopped.</div><div id="yui_3_16_0_1_1456376443577_8796" class=""> -- Number of steps exceeded, NStep= 56</div><div dir="ltr" id="yui_3_16_0_1_1456376443577_9375" class=""><br id="yui_3_16_0_1_1456376443577_9377" class=""></div><div dir="ltr" id="yui_3_16_0_1_1456376443577_9375" class="">Also look at the "Derivative Info." in the table Gaussian prints shortly after those lines. If the -DE/DX values are essentially zero (except for the frozen bond length) but the geometry still isn't optimized, I've found it often helps to use popt=(calcfc,z-matrix). </div><div dir="ltr" id="yui_3_16_0_1_1456376443577_9375" class=""><br></div><div dir="ltr" id="yui_3_16_0_1_1456376443577_9375" class=""><br></div> <div class="qtdSeparateBR"><br><br></div><div class="yahoo_quoted" style="display: block;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 13px;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"> <div dir="ltr"><font size="2" face="Arial"> On Wednesday, February 24, 2016 6:43 PM, Kumar D kd2f-*-mtmail.mtsu.edu <owner-chemistry**ccl.net> wrote:<br></font></div> <br><br> <div class="y_msg_container"><br>Sent to CCL by: "Kumar D" [kd2f_-_mtmail.mtsu.edu]<br>Dear CCLusers,<br><br>I have included my input file. I have tried both 'Popt' and opt=z-matrix and <br>got an error message (Error termin
ation request processed by link 9999.<br> Error termination via Lnk1e in /usr/local/Gaussian09/AMD64/g09/l9999.exe) for <br>optimization. Could you anyone suggest how to get optimized parameters.<br><br>Thank you in advance.<br><br><br>-------------------------------------------------<br>#P B3LYP/6-31+G* Opt=Z-matrix<br><br>Geometry Optimization<br><br>-1 1<br>C<br>O 1 r2<br>C 1 r3 2 a3<br>H 3 r4 1 a4 2 d4<br>H 3 r5 1 a5 2 d5<br>H 3 r6 1 a6 2 d6<br>C 1 r7 2 a7 3 d7<br>H 7 r8 1 a8 2 d8<br>H 7 r9 1 a9 2 d9<br>H 7 r10 1 a10 2 d10<br>F 1 r11 2 a11 3 d11<br>Variables:<br>r2= 1.2584000<br>r3= 1.5400000<br>a3= 119.8865269<br>r4= 1.0700000<br>a4= 109.4712025<br>d4= 179.9888926<br>r5= 1.0700000 <br>a5= 109.4712025<br>d5= -60.0110926<b
r>r6= 1.0700000<br>a6= 109.4712313<br>d6= 59.9889000<br>r7= 1.5400000<br>a7= 120.2269461<br>d7= -180.0000000<br>r8= 1.0700000<br>a8= 109.4712025<br>d8= 120.0050187<br>r9= 1.0700000<br>a9= 109.4712025<br>d9= -119.9949665<br>r10= 1.0700000<br>a10= 109.4712313<br>d10= 0.0050261<br>a11= 90.000<br>d11= 90.000<br>Constants:<br>r11= 2.0000<br><br><br><br<br<br>=r<br><br>E-mail to subscribers: <a ymailto="mailto:CHEMISTRY**ccl.net" href="mailto:CHEMISTRY**ccl.net">CHEMISTRY**ccl.net</a> or use:<br> <a href="http://www.ccl.net/cgi-bin/ccl/send_ccl_message" target="_blank">http://www.ccl.net/cgi-bin/ccl/send_ccl_message</a><br><br>E-mail to administrators: <a ymailto="mailto:CHEMISTRY-REQUEST**ccl.net" href="mailto:CHEMISTRY-REQUEST**ccl.net">CHEMISTRY-REQUEST**ccl.net</a> or use<br> <a href="http://www.ccl.net/cgi-bin/ccl/send_ccl_message" target="_blank">http://www.ccl.net/cgi-bin/ccl/send_ccl_message</a><br><br<br> <a href="http://www.ccl.net/chemistry/sub_unsub.shtml" target="_blank">http://www.ccl.net/chemistry/sub_unsub.shtml</a><br><br>Before posting, check wait time at: <a href="http://www.ccl.net/" target="_blank">http://www.ccl.net</a><br><br>Job: <a href="http://www.ccl.net/jobs" target="_blank">http://www.ccl.net/jobs </a><br>Conferences: <a href="http://server.ccl.net/chemistry/announcements/conferences/" target="_blank">http://server.ccl.net/chemistry/announcements/conferences/</a><br><br>Search Messages: <a href="http://www.ccl.net/chemistry/searchccl/index.shtml" target="_blank">http://www.ccl.net/chemistry/searchccl/index.shtml</a><br><br<br> <a href="http://www.ccl.net/spammers.txt" target="_blank">http://www.ccl.net/spammers.txt</a><br><br>RTFI: <a href
="http://www.ccl.net/chemistry/aboutccl/instructions/" target="_blank">http://www.ccl.net/chemistry/aboutccl/instructions/</a><br><br><br><br><br></div> </div> </div> </div></div></body></html>
From owner-chemistry@ccl.net Thu Feb 25 11:11:01 2016
From: "Laidig, Bill laidig.wd(a)pg.com" <owner-chemistry()server.ccl.net>
To: CCL
Subject: CCL: not optimized in G09
Message-Id: <-52048-160225103215-4030-FHpsR4v0q2sqBfrv/lIpYw()server.ccl.net>
X-Original-From: "Laidig, Bill" <laidig.wd__pg.com>
Content-Language: en-US
Content-Type: multipart/alternative;
boundary="_000_36CA2139DC37984ABAA757CF441D83205F8BBC56GADCEMB025napgc_"
Date: Thu, 25 Feb 2016 15:32:06 +0000
MIME-Version: 1.0
Sent to CCL by: "Laidig, Bill" [laidig.wd++pg.com]
--_000_36CA2139DC37984ABAA757CF441D83205F8BBC56GADCEMB025napgc_
Content-Type: text/plain; charset="utf-8"
Content-Transfer-Encoding: base64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--_000_36CA2139DC37984ABAA757CF441D83205F8BBC56GADCEMB025napgc_
Content-Type: text/html; charset="utf-8"
Content-Transfer-Encoding: base64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=
--_000_36CA2139DC37984ABAA757CF441D83205F8BBC56GADCEMB025napgc_--
From owner-chemistry@ccl.net Thu Feb 25 11:45:01 2016
From: "David Andr Cornil david.andre.cornil(a)gmail.com" <owner-chemistry!A!server.ccl.net>
To: CCL
Subject: CCL: DDEC calculation with SIESTA
Message-Id: <-52049-160225104523-10255-OL5CrhTkGgDrnuzzuv7QQw!A!server.ccl.net>
X-Original-From: "David Andr Cornil" <david.andre.cornil:+:gmail.com>
Date: Thu, 25 Feb 2016 10:45:19 -0500
Sent to CCL by: "David Andr Cornil" [david.andre.cornil+*+gmail.com]
Dear CCL members,
I try to perform atomic population analysis from a SIESTA calculation using
the DDEC program developped by Thomas Manz. I followed the manual but I
still have the following question. How can we change the number of core
electron for an element when using the fortran version of the code? When
using the Matlab version, you have the "num_core(xx)=yy" keyword that can
be set in the chargemol_job.m file. But in the case of the fortran version
(job_control.txt file) I didn't find a similar keyword to use this option.
Is it possible or do I have to move to the matlab version ?
Thank in advance for help
David Cornil, PhD.
University of Mons
From owner-chemistry@ccl.net Thu Feb 25 12:20:01 2016
From: "Kiran Kumar Donthula kd2f++mtmail.mtsu.edu" <owner-chemistry[*]server.ccl.net>
To: CCL
Subject: CCL:G: not optimized in G09
Message-Id: <-52050-160225112824-10025-tkaFV3wG1GXTquwC91ZTkA[*]server.ccl.net>
X-Original-From: Kiran Kumar Donthula <kd2f.[*].mtmail.mtsu.edu>
Content-Language: en-US
Content-Type: multipart/alternative;
boundary="_000_BY2PR02MB1316184FEAD57A6994F1585DDAA60BY2PR02MB1316namp_"
Date: Thu, 25 Feb 2016 16:28:15 +0000
MIME-Version: 1.0
Sent to CCL by: Kiran Kumar Donthula [kd2f]*[mtmail.mtsu.edu]
--_000_BY2PR02MB1316184FEAD57A6994F1585DDAA60BY2PR02MB1316namp_
Content-Type: text/plain; charset="iso-8859-1"
Content-Transfer-Encoding: quoted-printable
Thank you for your help. I tried both 'maxcyc=3D100' and 'popt=3D(calcfc,z-=
matrix) which gave me non optimized. Finally, it worked when i changed the =
dihedral angle to -178.
________________________________
> From: owner-chemistry+kd2f=3D=3Dmtmail.mtsu.edu[a]ccl.net <owner-chemistry+kd=
2f=3D=3Dmtmail.mtsu.edu[a]ccl.net> on behalf of Guzman, Francisco fg58[#]njit=
.edu <owner-chemistry[a]ccl.net>
Sent: Thursday, February 25, 2016 7:23 AM
To: Kiran Kumar Donthula
Subject: CCL:G: not optimized in G09
Just to add, one of your dihedrals is -180 degrees (d7 =3D - 180).
Sometimes having an angle or dihedral of 180 deg causes the optimization er=
rors as the calculation cannot converge. Try making it -178, and optimize =
that structure. The difference in energy won't be too much, less than 1kcal=
/mol from my experience.
On Thu, Feb 25, 2016 at 12:33 AM, David Shobe avidshobe#%#yahoo.com<http://=
yahoo.com> <owner-chemistry],[ccl.net<mailto:owner-chemistry],[ccl.net>> wr=
ote:
[https://s.yimg.com/dh/ap/default/130909/y_200_a.png]<http://yahoo.com/>
Yahoo<http://yahoo.com/>
yahoo.com
News, email and search are just the beginning. Discover more every day. Fin=
d your yodel.
Sometimes Gaussian just needs more "steps" (iterations of the geometry sear=
ch routine). You can specify the maximum number of steps using for example=
popt(maxcyc=3D100,z-matrix). A thing to look for in the output file is a =
couple of lines like this:
Optimization stopped. -- Number of steps exceeded, NStep=3D 56
Also look at the "Derivative Info." in the table Gaussian prints shortly af=
ter those lines. If the -DE/DX values are essentially zero (except for the=
frozen bond length) but the geometry still isn't optimized, I've found it =
often helps to use popt=3D(calcfc,z-matrix).
On Wednesday, February 24, 2016 6:43 PM, Kumar D kd2f-*-mtmail.mtsu.edu=
<http://mtmail.mtsu.edu> <owner-chemistry**ccl.net<http://ccl.net>> wrote:
Sent to CCL by: "Kumar D" [kd2f_-_mtmail.mtsu.edu<http://kd2f_-_mtmail.mts=
u.edu>]
Dear CCLusers,
I have included my input file. I have tried both 'Popt' and opt=3Dz-matrix =
and
got an error message (Error termination request processed by link 9999.
Error termination via Lnk1e in /usr/local/Gaussian09/AMD64/g09/l9999.exe) =
for
optimization. Could you anyone suggest how to get optimized parameters.
Thank you in advance.
-------------------------------------------------
#P B3LYP/6-31+G* Opt=3DZ-matrix
Geometry Optimization
-1 1
C
O 1 r2
C 1 r3 2 a3
H 3 r4 1 a4 2 d4
H 3 r5 1 a5 2 d5
H 3 r6 1 a6 2 d6
C 1 r7 2 a7 3 d7
H 7 r8 1 a8 2 d8
H 7 r9 1 a9 2 d9
H 7 r10 1 a10 2 d10
F 1 r11 2 a11 3 d11
Variables:
r2=3D 1.2584000
r3=3D 1.5400000
a3=3D 119.8865269
r4=3D 1.0700000
a4=3D 109.4712025
d4=3D 179.9888926
r5=3D 1.0700000
a5=3D 109.4712025
d5=3D -60.0110926
r6=3D 1.0700000
a6=3D 109.4712313
d6=3D 59.9889000
r7=3D 1.5400000
a7=3D 120.2269461
d7=3D -180.0000000
r8=3D 1.0700000
a8=3D 109.4712025
d8=3D 120.0050187
r9=3D 1.0700000
a9=3D 109.4712025
d9=3D -119.9949665
r10=3D 1.0700000
a10=3D 109.4712313
d10=3D 0.0050261
a11=3D 90.000
d11=3D 90.000
Constants:
r11=3D 2.0000
-=3D This is automatically added to each message by the mailing script =3D-=------_Part_2203866_119310880.145637=
8384136
Content-Type: text/html; charsetUTF-8
Content-Transfer-Encoding: quoted-printable
<html><head></head><body><div style=3D"color:#000; background-color:#fff; f=
ont-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, =
sans-serif;font-size:13px"><div id=3D"yui_3_16_0_1_1456376443577_8796">Some=
times Gaussian just needs more "steps" (iterations of the geometry search r=
outine). You can specify the maximum number of steps using for exampl=
e popt(maxcyc=3D100,z-matrix). A thing to look for in the output file=
is a couple of lines like this:<br></div><div id=3D"yui_3_16_0_1_145637644=
3577_8796" class=3D""> Optimization stopped.</div><div id=3D"yui_3_16_=
0_1_1456376443577_8796" class=3D""> -- Number of steps exceede=
d, NStep=3D 56</div><div dir=3D"ltr" id=3D"yui_3_16_0_1_1456376=
443577_9375" class=3D""><br id=3D"yui_3_16_0_1_1456376443577_9377" class=3D=
""></div><div dir=3D"ltr" id=3D"yui_3_16_0_1_1456376443577_9375" class=3D""=
>Also look at the "Derivative Info." in the table Gaussian prints shortly a=
fter those lines. If the -DE/DX values are essentially zero (except f=
or the frozen bond length) but the geometry still isn't optimized, I've fou=
nd it often helps to use popt=3D(calcfc,z-matrix). </div><div dir=3D"=
ltr" id=3D"yui_3_16_0_1_1456376443577_9375" class=3D""><br></div><div dir=
=3D"ltr" id=3D"yui_3_16_0_1_1456376443577_9375" class=3D""><br></div> <div =
class=3D"qtdSeparateBR"><br><br></div><div class=3D"yahoo_quoted" style=3D"=
display: block;"> <div style=3D"font-family: HelveticaNeue, Helvetica Neue,=
Helvetica, Arial, Lucida Grande, sans-serif; font-size: 13px;"> <div style=
=3D"font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Gr=
ande, sans-serif; font-size: 16px;"> <div dir=3D"ltr"><font size=3D"2" face=
=3D"Arial"> On Wednesday, February 24, 2016 6:43 PM, Kumar D kd2f-*-mtmail.=
mtsu.edu<http://mtmail.mtsu.edu> <owner-chemistry**ccl.net<http://ccl.ne=
t>> wrote:<br></font></div> <br><br> <div class=3D"y_msg_container"><br=
>Sent to CCL by: "Kumar D" [kd2f_-_mtmail.mtsu.edu<http://kd2f_-_mtma=
il.mtsu.edu>]<br>Dear CCLusers,<br><br>I have included my input file. I hav=
e tried both 'Popt' and opt=3Dz-matrix and <br>got an error message (=
Error termination request processed by link 9999.<br> Error termination via=
Lnk1e in /usr/local/Gaussian09/AMD64/g09/l9999.exe) for <br>optimization. =
Could you anyone suggest how to get optimized parameters.<br><br>Thank you =
in advance.<br><br><br>-------------------------------------------------<br=
>#P B3LYP/6-31+G* Opt=3DZ-matrix<br><br>Geometry Optimization<br><br>-1 1<b=
r>C<br>O 1 r2<br>C 1&=
nbsp; r3 2 &nbs=
p; a3<br>H 3 r4  =
; 1 a4 2=
d4<br>H 3 r5 &n=
bsp; 1 a5 &nbs=
p; 2 d5<br>H 3 &=
nbsp; r6 1 a6 &=
nbsp; 2 d6<br>C  =
; 1 r7 2 =
a7 3 d7<br>H&=
nbsp; 7 r8 &nbs=
p; 1 a8 2  =
; d8<br>H 7 r9 =
1 a9 &nb=
sp; 2 d9<br>H 7 r10&n=
bsp; 1 a10 &nbs=
p; 2 d10<br>F 1 =
; r11 2 =
a11 3 d11<br>Variabl=
es:<br>r2=3D 1.2584000<br>r3=3D 1.5400000<br>a3=3D 119.8865269<br>r4=3D 1.0=
700000<br>a4=3D 109.4712025<br>d4=3D 179.9888926<br>r5=3D 1.0700000 &n=
bsp; <br>a5=3D 109.4712025<br>d5=3D -60.0110926<br>r6=3D 1.0700000<br=
>a6=3D 109.4712313<br>d6=3D 59.9889000<br>r7=3D 1.5400000<br>a7=3D 120.2269=
461<br>d7=3D -180.0000000<br>r8=3D 1.0700000<br>a8=3D 109.4712025<br>d8=3D =
120.0050187<br>r9=3D 1.0700000<br>a9=3D 109.4712025<br>d9=3D -119.9949665<b=
r>r10=3D 1.0700000<br>a10=3D 109.4712313<br>d10=3D 0.0050261<br>a11=3D 90.0=
00<br>d11=3D 90.000<br>Constants:<br>r11=3D 2.0000<br><br><br><br>-=3D This=
is automatically added to each message by the mailing script =3D-<br>To re=
cover the email address of the author of the message, please change<br><br>=
<br><br>E-mail to subscribers: <a ymailto=3D"mailto:CHEMISTRY<mailto:CHEMIS=
TRY>**ccl.net<http://ccl.net>" href=3D"mailto:CHEMISTRY<mailto:CHEMISTRY>**=
ccl.net<http://ccl.net>">CHEMISTRY**ccl.net<http://ccl.net></a> or use:<br>=
<a href=3D"http://www.ccl.net/cgi-bin/ccl/send_ccl_mes=
sage" target=3D"_blank">http://www.ccl.net/cgi-bin/ccl/send_ccl_message</a>=
<br><br>E-mail to administrators: <a ymailto=3D"mailto:CHEMISTRY-REQUEST<ma=
ilto:CHEMISTRY-REQUEST>**ccl.net<http://ccl.net>" href=3D"mailto:CHEMISTRY-=
REQUEST<mailto:CHEMISTRY-REQUEST>**ccl.net<http://ccl.net>">CHEMISTRY-REQUE=
ST**ccl.net<http://ccl.net></a> or use<br> <a href=3D"h=
ttp://www.ccl.net/cgi-bin/ccl/send_ccl_message" target=3D"_blank">http://ww=
w.ccl.net/cgi-bin/ccl/send_ccl_message</a><br><br><br> =
<a href=3D"http://www.ccl.net/chemistry/sub_unsub.shtml" target=3D"_blank">=</a><br><br>Before posting, che=
ck wait time at: <a href=3D"http://www.ccl.net/" target=3D"_blank">http://w=
ww.ccl.net</a><br><br>Job: <a href=3D"http://www.ccl.net/jobs" target=3D"_b=
lank">http://www.ccl.net/jobs </a><br>Conferences: <a href=3D"http://server=
.ccl.net/chemistry/announcements/conferences/" target=3D"_blank">http://ser=
ver.ccl.net/chemistry/announcements/conferences/</a><br><br>Search Messages=
: <a href=3D"http://www.ccl.net/chemistry/searchccl/index.shtml" target=3D"=
_blank">http://www.ccl.net/chemistry/searchccl/index.shtml</a><br><br>If yo=
ur mail bounces from CCL with 5.7.1 error, check:<br> <=
a href=3D"http://www.ccl.net/spammers.txt" target=3D"_blank">http://www.ccl=
.net/spammers.txt</a><br><br>RTFI: <a href=3D"http://www.ccl.net/chemistry/=
aboutccl/instructions/" target=3D"_blank">http://www.ccl.net/chemistry/abou=
tccl/instructions/</a><br><br><br><br><br></div> </div> </div> </div></di=
v></body></html>
--
Francisco Guzman
PhD Candidate
Otto H. York Department of Chemical, Biological and Pharmaceutical Engineer=
ing
New Jersey Institute of Technology
Email: fg58],[njit.edu<mailto:fg58],[njit.edu>, guzman.research],[gmail.com=
<mailto:guzman.research],[gmail.com>
Cell: 347-806-3977
--_000_BY2PR02MB1316184FEAD57A6994F1585DDAA60BY2PR02MB1316namp_
Content-Type: text/html; charset="iso-8859-1"
Content-Transfer-Encoding: quoted-printable
<html>
<head>
<meta http-equiv=3D"Content-Type" content=3D"text/html; charset=3Diso-8859-=
1">
<style type=3D"text/css" style=3D"display:none;"><!-- P {margin-top:0;margi=
n-bottom:0;} --></style>
</head>
<body dir=3D"ltr">
<div id=3D"divtagdefaultwrapper" style=3D"font-size:12pt;color:#000000;back=
ground-color:#FFFFFF;font-family:Calibri,Arial,Helvetica,sans-serif;">
<p>Thank you for your help. <span style=3D"font-size: 12pt;">I tried b=
oth</span><span style=3D"font-size: 12pt;"> 'maxcyc=3D100' and '</span=
>popt=3D(calcfc,z-matrix) which gave me non optimized. Finally, it worked w=
hen i changed the dihedral angle to -178.</p>
<p><span style=3D"font-family: Calibri, Arial, Helvetica, sans-serif, 'Appl=
e Color Emoji', 'Segoe UI Emoji', NotoColorEmoji, 'Segoe UI Symbol', 'Andro=
id Emoji', EmojiSymbols; font-size: 16px;"></span></p>
<br>
<br>
<div style=3D"color: rgb(0, 0, 0);">
<hr tabindex=3D"-1" style=3D"display:inline-block; width:98%">
<div id=3D"divRplyFwdMsg" dir=3D"ltr"><font face=3D"Calibri, sans-serif" co=
lor=3D"#000000" style=3D"font-size:11pt"><b>From:</b> owner-chemistry+k=
d2f=3D=3Dmtmail.mtsu.edu[a]ccl.net <owner-chemistry+kd2f=3D=3Dmtmail.m=
tsu.edu[a]ccl.net> on behalf of Guzman, Francisco fg58[#]njit.edu
<owner-chemistry[a]ccl.net><br>
<b>Sent:</b> Thursday, February 25, 2016 7:23 AM<br>
<b>To:</b> Kiran Kumar Donthula<br>
<b>Subject:</b> CCL:G: not optimized in G09</font>
<div> </div>
</div>
<div>
<div dir=3D"ltr">
<div>Just to add, one of your dihedrals is -180 degrees (d7 =3D - 180).<br>
<br>
</div>
Sometimes having an angle or dihedral of 180 deg causes the optimization er=
rors as the calculation cannot converge. Try making it -178, and opti=
mize that structure. The difference in energy won't be too much, less than =
1kcal/mol from my experience.<br>
</div>
<div class=3D"gmail_extra"><br>
<div class=3D"gmail_quote">On Thu, Feb 25, 2016 at 12:33 AM, David Shobe av=
idshobe#%#<a href=3D"http://yahoo.com" id=3D"LPlnk902123">yahoo.com</a>
<span dir=3D"ltr"><<a href=3D"mailto:owner-chemistry],[ccl.net" target=
=3D"_blank">owner-chemistry],[ccl.net</a>></span> wrote:
<div id=3D"LPBorder_GT_14564175022910.19246798288077116" style=3D"margin-bo=
ttom: 20px; overflow: auto; width: 100%; text-indent: 0px;">
<table id=3D"LPContainer_14564175022870.019468461396172643" cellspacing=3D"=
0" style=3D"width: 90%; position: relative; overflow: auto; padding-top: 20=
px; padding-bottom: 20px; margin-top: 20px; border-top-width: 1px; border-t=
op-style: dotted; border-top-color: rgb(200, 200, 200); border-bottom-width=
: 1px; border-bottom-style: dotted; border-bottom-color: rgb(200, 200, 200)=
; background-color: rgb(255, 255, 255);">
<tbody>
<tr valign=3D"top" style=3D"border-spacing: 0px;">
<td id=3D"ImageCell_14564175022880.02104616421274841" colspan=3D"1" style=
=3D"width: 250px; position: relative; display: table-cell; padding-right: 2=
0px;">
<div id=3D"LPImageContainer_14564175022880.4590531140565872" style=3D"heigh=
t: 200px; position: relative; margin: auto; display: table; width: 200px; b=
ackground-color: rgb(255, 255, 255);">
<a id=3D"LPImageAnchor_14564175022890.6070931947324425" href=3D"http://yaho=
o.com/" target=3D"_blank" style=3D"display: table-cell; text-align: center;=
"><img aria-label=3D"Preview image with link selected. Double-tap to open t=
he link." style=3D"display: inline-block; margin-left: auto; margin-right: =
auto; max-width: 250px; max-height: 250px; height: 200px; width: 200px; bor=
der-width: 0px; vertical-align: bottom;" width=3D"200" height=3D"200" src=
=3D"https://s.yimg.com/dh/ap/default/130909/y_200_a.png"></a></div>
</td>
<td id=3D"TextCell_14564175022890.015147628728300333" colspan=3D"2" style=
=3D"vertical-align: top; position: relative; padding: 0px; display: table-c=
ell;">
<div id=3D"LPRemovePreviewContainer_14564175022890.11644963221624494"></div=
>
<div id=3D"LPTitle_14564175022890.7110569663345814" style=3D"top: 0px; colo=
r: rgb(0, 114, 198); font-weight: normal; font-size: 21px; font-family: wf_=
segoe-ui_light, 'Segoe UI Light', 'Segoe WP Light', 'Segoe UI', 'Segoe WP',=
Tahoma, Arial, sans-serif; line-height: 21px;">
<a id=3D"LPUrlAnchor_14564175022900.742310824804008" href=3D"http://yahoo.c=
om/" target=3D"_blank" style=3D"text-decoration: none;">Yahoo</a></div>
<div id=3D"LPMetadata_14564175022900.24022820894606411" style=3D"margin: 10=
px 0px 16px; color: rgb(102, 102, 102); font-weight: normal; font-family: w=
f_segoe-ui_normal, 'Segoe UI', 'Segoe WP', Tahoma, Arial, sans-serif; font-=
size: 14px; line-height: 14px;">
yahoo.com</div>
<div id=3D"LPDescription_14564175022900.6954968674108386" style=3D"display:=
block; color: rgb(102, 102, 102); font-weight: normal; font-family: wf_seg=
oe-ui_normal, 'Segoe UI', 'Segoe WP', Tahoma, Arial, sans-serif; font-size:=
14px; line-height: 20px; max-height: 100px; overflow: hidden;">
News, email and search are just the beginning. Discover more every day. Fin=
d your yodel.</div>
</td>
</tr>
</tbody>
</table>
</div>
<br>
<br>
<blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex; border-left:1=
px #ccc solid; padding-left:1ex">
Sometimes Gaussian just needs more "steps" (iterations of the geo=
metry search routine). You can specify the maximum number of steps us=
ing for example popt(maxcyc=3D100,z-matrix). A thing to look for in t=
he output file is a couple of lines like this:<br>
Optimization stopped. -- Number of steps exceeded,  =
;NStep=3D 56<br>
Also look at the "Derivative Info." in the table Gaussian prints =
shortly after those lines. If the -DE/DX values are essentially zero =
(except for the frozen bond length) but the geometry still isn't optimized,=
I've found it often helps to use popt=3D(calcfc,z-matrix).
<br>
<div>
<div class=3D"h5"><br>
<br>
<br>
On Wednesday, February 24, 2016 6:43 PM, Kumar D kd2f-*-<a hr=
ef=3D"http://mtmail.mtsu.edu" rel=3D"noreferrer" target=3D"_blank">mtmail.m=
tsu.edu</a> <owner-chemistry**<a href=3D"http://ccl.net" rel=3D"noreferr=
er" target=3D"_blank">ccl.net</a>> wrote:<br>
<br>
<br>
<br>
Sent to CCL by: "Kumar D" [<a href=3D"http://kd2f_-_mtmail.=
mtsu.edu" rel=3D"noreferrer" target=3D"_blank">kd2f_-_mtmail.mtsu.edu</a>]<=
br>
Dear CCLusers,<br>
<br>
I have included my input file. I have tried both 'Popt' and opt=3Dz-matrix =
and <br>
got an error message (Error termination request processed by link 9999.<br>
Error termination via Lnk1e in /usr/local/Gaussian09/AMD64/g09/l9999.=
exe) for<br>
optimization. Could you anyone suggest how to get optimized parameters.<br>
<br>
Thank you in advance.<br>
<br>
<br>
-------------------------------------------------<br>
#P B3LYP/6-31+G* Opt=3DZ-matrix<br>
<br>
Geometry Optimization<br>
<br>
-1 1<br>
C<br>
O 1 r2<br>
C 1 r3 &n=
bsp; 2 a3<br>
H 3 r4 &n=
bsp; 1 a4 2 &nb=
sp; d4<br>
H 3 r5 &n=
bsp; 1 a5 2 &nb=
sp; d5<br>
H 3 r6 &n=
bsp; 1 a6 2 &nb=
sp; d6<br>
C 1 r7 &n=
bsp; 2 a7 3 &nb=
sp; d7<br>
H 7 r8 &n=
bsp; 1 a8 2 &nb=
sp; d8<br>
H 7 r9 &n=
bsp; 1 a9 2 &nb=
sp; d9<br>
H 7 r10 &=
nbsp; 1 a10 2 &=
nbsp; d10<br>
F 1 r11 &=
nbsp; 2 a11 3 &=
nbsp; d11<br>
Variables:<br>
r2=3D 1.2584000<br>
r3=3D 1.5400000<br>
a3=3D 119.8865269<br>
r4=3D 1.0700000<br>
a4=3D 109.4712025<br>
d4=3D 179.9888926<br>
r5=3D 1.0700000 <br>
a5=3D 109.4712025<br>
d5=3D -60.0110926<br>
r6=3D 1.0700000<br>
a6=3D 109.4712313<br>
d6=3D 59.9889000<br>
r7=3D 1.5400000<br>
a7=3D 120.2269461<br>
d7=3D -180.0000000<br>
r8=3D 1.0700000<br>
a8=3D 109.4712025<br>
d8=3D 120.0050187<br>
r9=3D 1.0700000<br>
a9=3D 109.4712025<br>
d9=3D -119.9949665<br>
r10=3D 1.0700000<br>
a10=3D 109.4712313<br>
d10=3D 0.0050261<br>
a11=3D 90.000<br>
d11=3D 90.000<br>
Constants:<br>
r11=3D 2.0000<br>
<br>
<br>
<br>
</div>
</div>
-=3D This is automatically added to each message by the mailing script =3D-=
Subscribe/Unsubscribe:<br>
Job: <a href=3D"http://www.ccl.net/jobs" rel=3D"norefer=
rer" target=3D"_blank">http://www.ccl.net/jobs</a> ----=
--_Part_2203866_119310880.1456378384136<br>
Content-Type: text/html; charsetUTF-8<br>
Content-Transfer-Encoding: quoted-printable<br>
<br>
<html><head></head><body><div style=3D"colo=
r:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, H=
elvetica, Arial, Lucida Grande, sans-serif;font-size:13px"><div =
id=3D"yui_3_16_0_1_1456376443577_8796">Sometimes Gaussian just=
needs more "steps"
(iterations of the geometry search routine). &nbsp;You can specify the=
maximum number of steps using for example popt(maxcyc=3D100,z-matrix). &am=
p;nbsp;A thing to look for in the output file is a couple of lines like thi=
s:<br></div><div id=3D"yui_3_16_0_1_1456376443577_8796&=
quot;
class=3D"">&nbsp;Optimization stopped.</div><div=
id=3D"yui_3_16_0_1_1456376443577_8796" class=3D"">&=
amp;nbsp; &nbsp; -- Number of steps exceeded, &nbsp;NStep=3D &n=
bsp;56</div><div dir=3D"ltr" id=3D"yui_3_16_0_1_145=
6376443577_9375" class=3D""><br id=3D"yui_3_16_0_=
1_1456376443577_9377"
class=3D""></div><div dir=3D"ltr" id=3D&qu=
ot;yui_3_16_0_1_1456376443577_9375" class=3D"">Also look =
at the "Derivative Info." in the table Gaussian prints shortly af=
ter those lines. &nbsp;If the -DE/DX values are essentially zero (excep=
t for the frozen bond length) but
the geometry still isn't optimized, I've found it often helps to use popt=
=3D(calcfc,z-matrix). &nbsp;</div><div dir=3D"ltr" i=
d=3D"yui_3_16_0_1_1456376443577_9375" class=3D""><=
;br></div><div dir=3D"ltr" id=3D"yui_3_16_0_1_14=
56376443577_9375" class=3D""><br></div> <d=
iv class=3D"qtdSeparateBR"><br><br></div><=
;div
class=3D"yahoo_quoted" style=3D"display: block;"> &=
lt;div style=3D"font-family: HelveticaNeue, Helvetica Neue, Helvetica,=
Arial, Lucida Grande, sans-serif; font-size: 13px;"> <div style=
=3D"font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Luci=
da Grande, sans-serif;
font-size: 16px;"> <div dir=3D"ltr"><font size=
=3D"2" face=3D"Arial"> On Wednesday, February 24, 20=
16 6:43 PM, Kumar D kd2f-*-<a href=3D"http://mtmail.mtsu.edu" rel=3D"norefe=
rrer" target=3D"_blank">mtmail.mtsu.edu</a> &lt;owner-chemistry**<a hre=
f=3D"http://ccl.net" rel=3D"noreferrer" target=3D"_blank">ccl.net</a>&g=
t;
wrote:<br></font></div> <br><br> <d=
iv class=3D"y_msg_container"><br>Sent to CCL by: "K=
umar&nbsp; D" [<a href=3D"http://kd2f_-_mtmail.mtsu.edu" rel=3D"no=
referrer" target=3D"_blank">kd2f_-_mtmail.mtsu.edu</a>]<br>Dear CCLus=
ers,<br><br>I have included my input file.
I have tried both 'Popt' and opt=3Dz-matrix and&nbsp; <br>got an=
error message (Error termination request processed by link 9999.<br>=
Error termination via Lnk1e in /usr/local/Gaussian09/AMD64/g09/l9999.exe) =
for <br>optimization. Could you anyone suggest how
to get optimized parameters.<br><br>Thank you in advance.<b=
r><br><br>-------------------------------------------------&=
lt;br>#P B3LYP/6-31+G* Opt=3DZ-matrix<br><br>Geometry Op=
timization<br><br>-1 1<br>C<br>O&nbsp;&nbsp=
;&nbsp; 1&nbsp;&nbsp;&nbsp; r2<br>C&nbsp;&nbs=
p;&nbsp;
1&nbsp;&nbsp;&nbsp; r3&nbsp;&nbsp;&nbsp; &nbsp=
;&nbsp;&nbsp; 2&nbsp;&nbsp;&nbsp; a3<br>H&nbs=
p;&nbsp;&nbsp; 3&nbsp;&nbsp;&nbsp; r4&nbsp;&nbs=
p;&nbsp; &nbsp;&nbsp;&nbsp; 1&nbsp;&nbsp;&nbsp;=
a4&nbsp;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp; 2&nbsp=
;&nbsp;&nbsp; d4<br>H&nbsp;&nbsp;&nbsp;
3&nbsp;&nbsp;&nbsp; r5&nbsp;&nbsp;&nbsp; &nbsp=
;&nbsp;&nbsp; 1&nbsp;&nbsp;&nbsp; a5&nbsp;&nbsp=
;&nbsp; &nbsp;&nbsp;&nbsp; 2&nbsp;&nbsp;&nbsp; =
d5<br>H&nbsp;&nbsp;&nbsp; 3&nbsp;&nbsp;&nbsp;=
r6&nbsp;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp; 1&nbsp=
;&nbsp;&nbsp; a6&nbsp;&nbsp;&nbsp;
&nbsp;&nbsp;&nbsp; 2&nbsp;&nbsp;&nbsp; d6<br>=
;C&nbsp;&nbsp;&nbsp; 1&nbsp;&nbsp;&nbsp; r7&nbs=
p;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp; 2&nbsp;&nbsp;=
&nbsp; a7&nbsp;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp; =
3&nbsp;&nbsp;&nbsp; d7<br>H&nbsp;&nbsp;&nbsp;=
7&nbsp;&nbsp;&nbsp; r8&nbsp;&nbsp;&nbsp;
&nbsp;&nbsp;&nbsp; 1&nbsp;&nbsp;&nbsp; a8&nbsp=
;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp; 2&nbsp;&nbsp;&=
amp;nbsp; d8<br>H&nbsp;&nbsp;&nbsp; 7&nbsp;&nbsp;=
&nbsp; r9&nbsp;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp; =
1&nbsp;&nbsp;&nbsp; a9&nbsp;&nbsp;&nbsp; &nbsp;=
&nbsp;&nbsp; 2&nbsp;&nbsp;&nbsp;
d9<br>H&nbsp;&nbsp;&nbsp; 7&nbsp;&nbsp;&nbsp=
; r10&nbsp;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp; 1&nb=
sp;&nbsp;&nbsp; a10&nbsp;&nbsp;&nbsp; &nbsp;&nb=
sp;&nbsp; 2&nbsp;&nbsp;&nbsp; d10<br>F&nbsp;&=
nbsp;&nbsp; 1&nbsp;&nbsp;&nbsp; r11&nbsp;&nbsp;&=
;nbsp; &nbsp;&nbsp;&nbsp;
2&nbsp;&nbsp;&nbsp; a11&nbsp;&nbsp;&nbsp; &nbs=
p;&nbsp;&nbsp; 3&nbsp;&nbsp;&nbsp; d11<br>Variabl=
es:<br>r2=3D 1.2584000<br>r3=3D 1.5400000<br>a3=3D 119.88=
65269<br>r4=3D 1.0700000<br>a4=3D 109.4712025<br>d4=3D 17=
9.9888926<br>r5=3D 1.0700000&nbsp;&nbsp;&nbsp; <br>=
a5=3D 109.4712025<br>d5=3D
-60.0110926<br>r6=3D 1.0700000<br>a6=3D 109.4712313<br>d=
6=3D 59.9889000<br>r7=3D 1.5400000<br>a7=3D 120.2269461<br&g=
t;d7=3D -180.0000000<br>r8=3D 1.0700000<br>a8=3D 109.4712025<=
;br>d8=3D 120.0050187<br>r9=3D 1.0700000<br>a9=3D 109.471202=
5<br>d9=3D -119.9949665<br>r10=3D 1.0700000<br>a10=3D
109.4712313<br>d10=3D 0.0050261<br>a11=3D 90.000<br>d11=
=3D 90.000<br>Constants:<br>r11=3D 2.0000<br><br>&l=
t;br><br>-=3D This is automatically added to each message by the m=
ailing script =3D-<br>To recover the email address of the author of t=
he message, please change<br><br><br><br>E-mail
to subscribers: <a ymailto=3D"mailto:<a href=3D"mailto:CHEMISTRY">=
CHEMISTRY</a>**<a href=3D"http://ccl.net" rel=3D"noreferrer" target=3D"_bla=
nk">ccl.net</a>" href=3D"mailto:<a href=3D"mailto:CHEMISTRY">CHEM=
ISTRY</a>**<a href=3D"http://ccl.net" rel=3D"noreferrer" target=3D"_blank">=
ccl.net</a>">CHEMISTRY**<a href=3D"http://ccl.net" rel=3D"noreferre=
r" target=3D"_blank">ccl.net</a></a>
or use:<br>&nbsp; &nbsp; &nbsp; <a href=3D"<a hr=
ef=3D"http://www.ccl.net/cgi-bin/ccl/send_ccl_message" rel=3D"noreferrer" t=
arget=3D"_blank">http://www.ccl.net/cgi-bin/ccl/send_ccl_message</a>" =
target=3D"_blank"><a href=3D"http://www.ccl.net/cgi-bin/ccl/se=
nd_ccl_message" rel=3D"noreferrer" target=3D"_blank">http://www.ccl.net/cgi=
-bin/ccl/send_ccl_message</a></a><br><br>E-mail
to administrators: <a ymailto=3D"mailto:<a href=3D"mailto:CHEMISTR=
Y-REQUEST">CHEMISTRY-REQUEST</a>**<a href=3D"http://ccl.net" rel=3D"norefer=
rer" target=3D"_blank">ccl.net</a>" href=3D"mailto:<a href=3D"mai=
lto:CHEMISTRY-REQUEST">CHEMISTRY-REQUEST</a>**<a href=3D"http://ccl.net" re=
l=3D"noreferrer" target=3D"_blank">ccl.net</a>">CHEMISTRY-REQUEST**=
<a href=3D"http://ccl.net" rel=3D"noreferrer" target=3D"_blank">ccl.net</a>=
</a>
or use<br>&nbsp; &nbsp; &nbsp; <a href=3D"<a hre=
f=3D"http://www.ccl.net/cgi-bin/ccl/send_ccl_message" rel=3D"noreferrer" ta=
rget=3D"_blank" title=3D"http://www.ccl.net/cgi-bin/ccl/send_ccl_message=0A=
Ctrl+Click or tap to follow the link">http://www.ccl.net/cgi-bin/ccl/se=
nd_ccl_message</a>"
target=3D"_blank"><a href=3D"http://www.ccl.net/cgi-bin/ccl/s=
end_ccl_message" rel=3D"noreferrer" target=3D"_blank">http://www.ccl.net/cg=
i-bin/ccl/send_ccl_message</a></a><br><br><br>&=
nbsp; &nbsp; &nbsp; <a href=3D"<a href=3D"http://www.ccl.ne=
t/chemistry/sub_unsub.shtml" rel=3D"noreferrer" target=3D"_blank">http://ww=
w.ccl.net/chemistry/sub_unsub.shtml</a>"
target=3D"_blank"><a href=3D"http://www.ccl.net/chemistry/sub=
_unsub.shtml" rel=3D"noreferrer" target=3D"_blank">http://www.ccl.net/chemi=
stry/sub_unsub.shtml</a></a><br><br>Before posting, check=
wait time at: <a href=3D"<a href=3D"http://www.ccl.net/" rel=3D"no=
referrer" target=3D"_blank">http://www.ccl.net/</a>"
target=3D"_blank"><a href=3D"http://www.ccl.net" rel=3D"noref=
errer" target=3D"_blank">http://www.ccl.net</a></a><br><br&g=
t;Job: <a href=3D"<a href=3D"http://www.ccl.net/jobs" rel=3D"norefe=
rrer" target=3D"_blank">http://www.ccl.net/jobs</a>" target=3D"_b=
lank"><a href=3D"http://www.ccl.net/jobs" rel=3D"noreferrer" target=
=3D"_blank">http://www.ccl.net/jobs</a>
</a><br>Conferences: <a href=3D"<a href=3D"http://serv=
er.ccl.net/chemistry/announcements/conferences/" rel=3D"noreferrer" target=
=3D"_blank">http://server.ccl.net/chemistry/announcements/conferences/</a>&=
quot; target=3D"_blank"><a href=3D"http://server.ccl.net/chemi=
stry/announcements/conferences/" rel=3D"noreferrer" target=3D"_blank">http:=
//server.ccl.net/chemistry/announcements/conferences/</a></a><br&g=
t;<br>Search
Messages: <a href=3D"<a href=3D"http://www.ccl.net/chemistry/searc=
hccl/index.shtml" rel=3D"noreferrer" target=3D"_blank">http://www.ccl.net/c=
hemistry/searchccl/index.shtml</a>" target=3D"_blank"><a =
href=3D"http://www.ccl.net/chemistry/searchccl/index.shtml" rel=3D"noreferr=
er" target=3D"_blank">http://www.ccl.net/chemistry/searchccl/index.shtml</a=
></a><br><br><br>&nbsp; &a=
mp;nbsp; &nbsp; <a href=3D"<a href=3D"http://www.ccl.net/spamme=
rs.txt" rel=3D"noreferrer" target=3D"_blank">http://www.ccl.net/spammers.tx=
t</a>" target=3D"_blank"><a href=3D"http://www.ccl.net/sp=
ammers.txt" rel=3D"noreferrer" target=3D"_blank">http://www.ccl.net/spammer=
s.txt</a></a><br><br>RTFI:
<a href=3D"<a href=3D"http://www.ccl.net/chemistry/aboutccl/instru=
ctions/" rel=3D"noreferrer" target=3D"_blank">http://www.ccl.net/chemistry/=
aboutccl/instructions/</a>" target=3D"_blank"><a href=3D"=
http://www.ccl.net/chemistry/aboutccl/instructions/" rel=3D"noreferrer" tar=
get=3D"_blank">http://www.ccl.net/chemistry/aboutccl/instructions/</a></=
a><br><br><br><br><br></div>
</div> </div> </div></div></body></=
html></blockquote>
</div>
<br>
<br clear=3D"all">
<br>
-- <br>
<div class=3D"gmail_signature">
<div dir=3D"ltr">
<div>
<div dir=3D"ltr"><span style=3D"color:rgb(34,34,34); font-family:arial; fon=
t-size:small; font-style:normal; font-variant:normal; font-weight:normal; l=
etter-spacing:normal; line-height:normal; text-align:start; text-indent:0px=
; text-transform:none; white-space:normal; word-spacing:0px; background-col=
or:rgb(255,255,255); display:inline!important; float:none">Francisco
Guzman</span><br style=3D"color:rgb(34,34,34); font-family:arial; font-siz=
e:small; font-style:normal; font-variant:normal; font-weight:normal; letter=
-spacing:normal; line-height:normal; text-align:start; text-indent:0px; tex=
t-transform:none; white-space:normal; word-spacing:0px; background-color:rg=
b(255,255,255)">
<span style=3D"color:rgb(34,34,34); font-family:arial; font-size:small; fon=
t-style:normal; font-variant:normal; font-weight:normal; letter-spacing:nor=
mal; line-height:normal; text-align:start; text-indent:0px; text-transform:=
none; white-space:normal; word-spacing:0px; background-color:rgb(255,255,25=
5); display:inline!important; float:none">PhD
Candidate</span>
<div style=3D"color:rgb(34,34,34); font-family:arial; font-size:small; font=
-style:normal; font-variant:normal; font-weight:normal; letter-spacing:norm=
al; line-height:normal; text-align:start; text-indent:0px; text-transform:n=
one; white-space:normal; word-spacing:0px; background-color:rgb(255,255,255=
)">
<span style=3D"background-color:rgb(255,255,255)"><font color=3D"#000000"><=
/font></span>Otto H. York Department of Chemical, Biological and Pharmaceut=
ical Engineering<br>
New Jersey Institute of Technology</div>
<div style=3D"color:rgb(34,34,34); font-family:arial; font-size:small; font=
-style:normal; font-variant:normal; font-weight:normal; letter-spacing:norm=
al; line-height:normal; text-align:start; text-indent:0px; text-transform:n=
one; white-space:normal; word-spacing:0px; background-color:rgb(255,255,255=
)">
Email: <font color=3D"#0000ff"><a href=3D"mailto:fg58],[njit.edu" targ=
et=3D"_blank" style=3D"color:rgb(17,85,204)">fg58],[njit.edu</a>,<span>&nbs=
p;</span><a href=3D"mailto:guzman.research],[gmail.com" target=3D"_blank" s=
tyle=3D"color:rgb(17,85,204)">guzman.research],[gmail.com</a></font><br>
Cell:<span> </span><a value=3D"+13478063977" style=3D"color:rgb(17=
,85,204)">347-806-3977</a></div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</body>
</html>
--_000_BY2PR02MB1316184FEAD57A6994F1585DDAA60BY2PR02MB1316namp_--