From owner-chemistry@ccl.net Thu Feb 25 00:37:00 2016 From: "David Shobe avidshobe#%#yahoo.com" To: CCL Subject: CCL:G: not optimized in G09 Message-Id: <-52040-160225003400-15172-GNor3OvCB0AJzpnE4p0KDw/a\server.ccl.net> X-Original-From: David Shobe 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= 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
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:
 Optimization stopped.
    -- Number of steps exceede= d,  NStep=3D  56

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).  




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=3Dz-matrix and 
got an error messag= e (Error termination request processed by link 9999.
Error termination = via Lnk1e in /usr/local/Gaussian09/AMD64/g09/l9999.exe) for
optimizatio= n. Could you anyone suggest how to get optimized parameters.

Thank y= ou in advance.


-------------------------------------------------=
#P B3LYP/6-31+G* Opt=3DZ-matrix

Geometry Optimization

-1 = 1
C
O    1    r2
C   = 1    r3        2  &= nbsp; a3
H    3    r4    &n= bsp;   1    a4       = ; 2    d4
H    3    r5 = ;       1    a5    &= nbsp;   2    d5
H    3 &nbs= p;  r6        1    a6&nbs= p;       2    d6
C  &n= bsp; 1    r7        2 &nb= sp;  a7        3    d7H    7    r8      &= nbsp; 1    a8        2 &n= bsp;  d8
H    7    r9  &nbs= p;     1    a9      =   2    d9
H    7    r1= 0        1    a10  &= nbsp;     2    d10
F    1&n= bsp;   r11        2  &nbs= p; a11        3    d11
Vari= ables:
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 120.2= 269461
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 -119.99496= 65
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



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=
------=_Part_2203866_119310880.1456378384136-- From owner-chemistry@ccl.net Thu Feb 25 02:34:01 2016 From: "Syeda Sumayya Tariq sumayyatariq7**gmail.com" 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" 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" 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 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 > > 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 > > 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 > > eFax - 513-277-7991 > From owner-chemistry@ccl.net Thu Feb 25 06:28:00 2016 From: "Keith Refson krefson:-:gmail.com" 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 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 >> >> 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 >> > > 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 >> >> eFax - 513-277-7991 >> From owner-chemistry@ccl.net Thu Feb 25 07:53:01 2016 From: "Mike Towler mdt26() cam.ac.uk" 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" 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" To: CCL Subject: CCL:G: Periodic boundary condition Message-Id: <-52045-160225081103-28042-+1JNJ+GJr8niOPfHyMaiCw%%server.ccl.net> X-Original-From: "Reza Shojaei" 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" To: CCL Subject: CCL:G: not optimized in G09 Message-Id: <-52046-160225082343-496-tbMh1eYYLKJJr8W22dUFcg(~)server.ccl.net> X-Original-From: "Guzman, Francisco" 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 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 > >
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:
class=""> Optimization stopped.
id="yui_3_16_0_1_1456376443577_8796" class="">    -- Number of > steps exceeded,  NStep=  56
id="yui_3_16_0_1_1456376443577_9375" class="">
id="yui_3_16_0_1_1456376443577_9377" class="">
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).  
id="yui_3_16_0_1_1456376443577_9375" class="">
id="yui_3_16_0_1_1456376443577_9375" class="">
class="qtdSeparateBR">

style="display: block;">
style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida > Grande, sans-serif; font-size: 16px;">
face="Arial"> 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



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-- 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
Just to add, one of your dihedrals is -180 degrees (d= 7 =3D - 180).

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.

On Thu, Feb 25, 2016 a= t 12:33 AM, David Shobe avidshobe#%#yahoo.com<= /a> <owner-chemistry===ccl.net> wrote:
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:
=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 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>



=C2=A0 =C2=A0 On Wednesday, February 24, 2016 6:43 PM, Kumar D kd2f-*-mtmail.m= tsu.edu <owner-chemistry**ccl.net> wrote:



Sent to CCL by: "Kumar=C2=A0 D" [kd2f_-_mtmail.mtsu.edu]<= br> Dear CCLusers,

I have included my input file. I have tried both 'Popt' and opt=3Dz= -matrix and=C2=A0
got an error message (Error termination request processed by link 9999.
=C2=A0Error 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=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
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



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<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-= *-m= tmail.mtsu.edu &lt;owner-chemistry**ccl.net&gt; wrote:<br></= font></div>=C2=A0 <br><br> <div class=3D"y_msg= _container"><br>Sent to CCL by: "Kumar&nbsp; D"= [kd2f_-_mtmail.mtsu.edu]<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:CHEMISTRY**ccl.net" href=3D"mailto:CHEMISTRY**ccl.net">CHEMISTRY**ccl.net</a> or use:<br>&nb= sp; &nbsp; &nbsp; <a href=3D"http://w= ww.ccl.net/cgi-bin/ccl/send_ccl_message" target=3D"_blank&quo= t;>http://www.ccl.net/cgi-bin/ccl/send_ccl_message= </a><br><br>E-mail to administrators: <a ymailto= =3D"mailto:CHEMISTRY-REQUEST*= *ccl.net" href=3D"mailto:CHEMISTRY-= REQUEST**ccl.net">CHEMISTRY-REQUEST**ccl.net</a> or use<br>&n= bsp; &nbsp; &nbsp; <a href=3D"http://= www.ccl.net/cgi-bin/ccl/send_ccl_message" target=3D"_blank&qu= ot;>http://www.ccl.net/cgi-bin/ccl/send_ccl_messag= e</a><br><br><br>&nb= sp; &nbsp; &nbsp; <a href=3D"http://www.= ccl.net/chemistry/sub_unsub.shtml" target=3D"_blank">= http://www.ccl.net/chemistry/sub_unsub.shtml</a&g= t;<br><br>Before posting, check wait time at: <a href=3D&quo= t;http= ://www.ccl.net/" 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>Conferences: <a href=3D"= http://server.ccl.net/chemistry/announcements/conferences/" target= =3D"_blank">http://server.ccl= .net/chemistry/announcements/conferences/</a><br><br>= Search Messages: <a href=3D"http://www.ccl= .net/chemistry/searchccl/index.shtml" target=3D"_blank"&= gt;http://www.ccl.net/chemistry/searchccl/index.sh= tml</a><br><br>If your mail bounces from CCL with 5.7= .1 error, check:<br>&nbsp; &nbsp; &nbsp; <a href=3D&qu= ot;http://www.ccl.net/spammers.txt" target=3D"_blank&qu= ot;>http://www.ccl.net/spammers.txt</a><br><br&= gt;RTFI: <a href=3D"http://www.ccl.net/ch= emistry/aboutccl/instructions/" 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>



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<= /div>
--001a114a797414e5cb052c98171b-- From owner-chemistry@ccl.net Thu Feb 25 10:36:01 2016 From: "Abrash, Samuel sabrash+/-richmond.edu" To: CCL Subject: CCL:G: not optimized in G09 Message-Id: <-52047-160225101655-12025-y0D4BI40JjXGfxSJOgfOcA!A!server.ccl.net> X-Original-From: "Abrash, Samuel" 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 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
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 termin ation 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= -60.0110926r6= 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


=r

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From owner-chemistry@ccl.net Thu Feb 25 11:11:01 2016 From: "Laidig, Bill laidig.wd(a)pg.com" To: CCL Subject: CCL: not optimized in G09 Message-Id: <-52048-160225103215-4030-FHpsR4v0q2sqBfrv/lIpYw()server.ccl.net> X-Original-From: "Laidig, Bill" 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 TXkgcXVlc3Rpb24gaXMgd2h5IG9wdGltaXplIHVzaW5nIGEgWi1tYXRyaXg/ICBBbmdsZXMgZ29p bmcgbGluZWFyIGNhbiBjYXVzZSBsb3RzIG9mIG9wdGltaXphdGlvbiBmYWlsdXJlcyBhcyBwb2lu dGVkIG91dCBhbHJlYWR5LiAgSSBzdWdnZXN0IHVzaW5nIHRoZSBkZWZhdWx0IHJlZHVuZGFudCBp bnRlcm5hbCBjb29yZGluYXRlIG1ldGhvZCBhbmQgc3BlY2lmeSB0aGUgZ2VvbWV0cnkgaW4gQ2Fy dGVzaWFuIGNvb3JkaW5hdGVzLiAgQWRkIHRoZSBjb25zdHJhaW5lZCBkaXN0YW5jZSB2aWEgQWRk UmVkdW5kYW50IHN1Ym9wdGlvbiBvZiBPcHQuICBTZWUgdGhpcyBsaW5rIGZvciBtb3JlIGluZm9y bWF0aW9uOg0KDQpodHRwOi8vd3d3LmdhdXNzaWFuLmNvbS9nX3RlY2gvZ191ci9rX29wdC5odG0N Cg0KR29vZCBsdWNrLA0KQmlsbA0KDQpGcm9tOiBvd25lci1jaGVtaXN0cnkrbGFpZGlnLndkPT1w Zy5jb21AY2NsLm5ldCBbbWFpbHRvOm93bmVyLWNoZW1pc3RyeStsYWlkaWcud2Q9PXBnLmNvbUBj Y2wubmV0XSBPbiBCZWhhbGYgT2YgR3V6bWFuLCBGcmFuY2lzY28gZmc1OFsjXW5qaXQuZWR1DQpT ZW50OiBUaHVyc2RheSwgRmVicnVhcnkgMjUsIDIwMTYgODoyNCBBTQ0KVG86IExhaWRpZywgQmls bA0KU3ViamVjdDogQ0NMOkc6IG5vdCBvcHRpbWl6ZWQgaW4gRzA5DQoNCkp1c3QgdG8gYWRkLCBv bmUgb2YgeW91ciBkaWhlZHJhbHMgaXMgLTE4MCBkZWdyZWVzIChkNyA9IC0gMTgwKS4NClNvbWV0 aW1lcyBoYXZpbmcgYW4gYW5nbGUgb3IgZGloZWRyYWwgb2YgMTgwIGRlZyBjYXVzZXMgdGhlIG9w dGltaXphdGlvbiBlcnJvcnMgYXMgdGhlIGNhbGN1bGF0aW9uIGNhbm5vdCBjb252ZXJnZS4gIFRy eSBtYWtpbmcgaXQgLTE3OCwgYW5kIG9wdGltaXplIHRoYXQgc3RydWN0dXJlLiBUaGUgZGlmZmVy ZW5jZSBpbiBlbmVyZ3kgd29uJ3QgYmUgdG9vIG11Y2gsIGxlc3MgdGhhbiAxa2NhbC9tb2wgZnJv 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MzQ3LTgwNi0zOTc3PG86cD48L286cD48L3NwYW4+PC9wPg0KPC9kaXY+DQo8L2Rpdj4NCjwvZGl2 Pg0KPC9kaXY+DQo8L2Rpdj4NCjwvZGl2Pg0KPC9kaXY+DQo8L2JvZHk+DQo8L2h0bWw+DQo= --_000_36CA2139DC37984ABAA757CF441D83205F8BBC56GADCEMB025napgc_-- From owner-chemistry@ccl.net Thu Feb 25 11:45:01 2016 From: "David Andr Cornil david.andre.cornil(a)gmail.com" To: CCL Subject: CCL: DDEC calculation with SIESTA Message-Id: <-52049-160225104523-10255-OL5CrhTkGgDrnuzzuv7QQw!A!server.ccl.net> X-Original-From: "David Andr Cornil" 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" To: CCL Subject: CCL:G: not optimized in G09 Message-Id: <-52050-160225112824-10025-tkaFV3wG1GXTquwC91ZTkA[*]server.ccl.net> X-Original-From: Kiran Kumar Donthula 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 on behalf of Guzman, Francisco fg58[#]njit= .edu 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 > wr= ote: [https://s.yimg.com/dh/ap/default/130909/y_200_a.png] Yahoo 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= > 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=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
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:
 Optimization stopped.
    -- Number of steps exceede= d,  NStep=3D  56

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).  




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 hav= e 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 1C
O    1    r2
C    1&= nbsp;   r3        2  &nbs= p; a3
H    3    r4     = ;   1    a4        2=     d4
H    3    r5 &n= bsp;      1    a5    &nbs= p;   2    d5
H    3  &= nbsp; r6        1    a6 &= nbsp;      2    d6
C   = ; 1    r7        2  =   a7        3    d7
H&= nbsp;   7    r8      &nbs= p; 1    a8        2  = ;  d8
H    7    r9    =     1    a9      &nb= sp; 2    d9
H    7    r10&n= bsp;       1    a10  &nbs= p;     2    d10
F    1 = ;   r11        2    = a11        3    d11
Variabl= es:
r2=3D 1.2584000
r3=3D 1.5400000
a3=3D 119.8865269
r4=3D 1.0= 700000
a4=3D 109.4712025
d4=3D 179.9888926
r5=3D 1.0700000 &n= bsp; 
a5=3D 109.4712025
d5=3D -60.0110926
r6=3D 1.0700000a6=3D 109.4712313
d6=3D 59.9889000
r7=3D 1.5400000
a7=3D 120.2269= 461
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 -119.9949665r10=3D 1.0700000
a10=3D 109.4712313
d10=3D 0.0050261
a11=3D 90.0= 00
d11=3D 90.000
Constants:
r11=3D 2.0000



-=3D This= is automatically added to each message by the mailing script =3D-
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-- Francisco Guzman PhD Candidate Otto H. York Department of Chemical, Biological and Pharmaceutical Engineer= ing New Jersey Institute of Technology Email: fg58],[njit.edu, guzman.research],[gmail.com= Cell: 347-806-3977 --_000_BY2PR02MB1316184FEAD57A6994F1585DDAA60BY2PR02MB1316namp_ Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Thank you for your help. I tried b= oth 'maxcyc=3D100' and 'popt=3D(calcfc,z-matrix) which gave me non optimized. Finally, it worked w= hen i changed the dihedral angle to -178.



From: 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>
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 opti= mize 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 av= idshobe#%#yahoo.com <owner-chemistry],[ccl.net> wrote:
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 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:
 Optimization stopped.    -- Number of steps exceeded,  = ;NStep=3D  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=3D(calcfc,z-matrix).  



    On Wednesday, February 24, 2016 6:43 PM, Kumar D kd2f-*-mtmail.m= tsu.edu <owner-chemistry**ccl.net> wrote:



Sent to CCL by: "Kumar  D" [kd2f_-_mtmail.mtsu.edu]<= br> 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      &n= bsp; 2    a3
H    3    r4      &n= bsp; 1    a4        2 &nb= sp;  d4
H    3    r5      &n= bsp; 1    a5        2 &nb= sp;  d5
H    3    r6      &n= bsp; 1    a6        2 &nb= sp;  d6
C    1    r7      &n= bsp; 2    a7        3 &nb= sp;  d7
H    7    r8      &n= bsp; 1    a8        2 &nb= sp;  d8
H    7    r9      &n= bsp; 1    a9        2 &nb= sp;  d9
H    7    r10      &= nbsp; 1    a10        2 &= nbsp;  d10
F    1    r11      &= nbsp; 2    a11        3 &= nbsp;  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-=           Subscribe/Unsubscribe:
     Job: http://www.ccl.net/jobs      ----= --_Part_2203866_119310880.1456378384136
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<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-*-mtmail.mtsu.edu &lt;owner-chemistry**ccl.net&g= t; wrote:<br></font></div>  <br><br> <d= iv class=3D"y_msg_container"><br>Sent to CCL by: "K= umar&nbsp; D" [kd2f_-_mtmail.mtsu.edu]<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:= CHEMISTRY**ccl.net" href=3D"mailto:CHEM= ISTRY**= ccl.net">CHEMISTRY**ccl.net</a> or use:<br>&nbsp; &nbsp; &nbsp; <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 ymailto=3D"mailto:CHEMISTRY-REQUEST**ccl.net" href=3D"mailto:CHEMISTRY-REQUEST**ccl.net">CHEMISTRY-REQUEST**= ccl.net= </a> or use<br>&nbsp; &nbsp; &nbsp; <a href=3D"http://www.ccl.net/cgi-bin/ccl/se= nd_ccl_message" target=3D"_blank">http://www.ccl.net/cg= i-bin/ccl/send_ccl_message</a><br><br><br>&= nbsp; &nbsp; &nbsp; <a href=3D"http://ww= w.ccl.net/chemistry/sub_unsub.shtml" target=3D"_blank">http://www.ccl.net/chemi= stry/sub_unsub.shtml</a><br><br>Before posting, check= wait time at: <a href=3D"http://www.ccl.net/" target=3D"_blank">http://www.ccl.net</a><br><br&g= t;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/&= quot; target=3D"_blank">http:= //server.ccl.net/chemistry/announcements/conferences/</a><br&g= t;<br>Search Messages: <a href=3D"http://www.ccl.net/c= hemistry/searchccl/index.shtml" target=3D"_blank">http://www.ccl.net/chemistry/searchccl/index.shtml</a><br><br><br>&nbsp; &a= mp;nbsp; &nbsp; <a href=3D"http://www.ccl.net/spammers.tx= t" target=3D"_blank">http://www.ccl.net/spammer= s.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>



--
Francisco Guzman
PhD Candidate
<= /font>Otto H. York Department of Chemical, Biological and Pharmaceut= ical Engineering
New Jersey Institute of Technology
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