AMBER Archive (2007)

Subject: Re: AMBER: Error reading radii of Cu during ESP caculation.

From: FyD (fyd_at_q4md-forcefieldtools.org)
Date: Wed Nov 28 2007 - 06:19:35 CST

Quoting Syed Tarique Moin <tarisyed_at_yahoo.com>:

> Any body guide me that how to fix this error during
> ESP run using gaussian.

R.E.D. does the job automatically and generates the right inputs for
GAMESS/Gaussian with consistent radii between GAMESS and Gaussian

regards, Francois

> The error is a follows.
>
> eave Link 601 at Wed Nov 28 15:41:06 2007, MaxMem=
> 134217728 cpu: 2.2
> (Enter /usr/local/g98/l602.exe)
> Merz-Kollman atomic radii used.
> Read replacement radii atom by atom:
> WANTED AN INTEGER AS INPUT.
> FOUND A STRING AS INPUT.
> new_cu_sp
>
> and the input of the file i.e *.com contain the
> following lines of the basis set.
>
> %chk=new_cu_sp.chk
> %nproc=1
> %mem=1GB
> #p uhf/6-31g(d) geom=allchk pop=(mk,readatradii)
> IOp(6/41=10,6/42=17)
>
> new_cu_sp
>
> 2 2
> N -1.42600000 6.55399990
> 0.32800001
> C -1.06799996 5.16200018
> 0.37300000
> C 0.23999999 4.93400002
> 1.11500001
> O 0.98400003 4.04899979
> 0.80800003
> C -0.89800000 4.66900015
> -1.08000004
> C -0.33100000 3.29600000
> -1.21500003
> N 0.64800000 2.95900011
> -2.02900004
> C -0.72399998 2.02999997
> -0.60900003
> C 0.88499999 1.60899997
> -1.91299999
> N 0.05000000 1.04999995
> -1.06200004
> H -1.79799998 4.53200006
> 0.88800001
> O 0.42300001 5.73999977
> 2.12100005
> H 1.24399996 5.54899979
> 2.57200003
> H -1.86800003 4.67199993
> -1.57099998
> H -0.26899999 5.37500000
> -1.60699999
> H -1.50600004 1.87500000
> 0.10400000
> H 1.65699995 1.10800004
> -2.45700002
> H 1.18299997 3.59299994
> -2.59100008
> H -1.28199995 7.01000023
> 1.20700002
> H -2.38100004 6.68800020
> 0.05900000
> N 5.65399981 -1.42799997
> 1.90999997
> C 6.34299994 -1.76800001
> 0.67799997
> C 7.79099989 -1.30299997
> 0.74900001
> O 8.35200024 -0.72299999
> -0.11900000
> C 5.66800022 -1.08599997
> -0.51999998
> C 4.24200010 -1.50000000
> -0.72600001
> N 3.87199998 -2.62299991
> -1.43200004
> C 3.07500005 -0.94900000
> -0.33100000
> C 2.54099989 -2.70300007
> -1.43599999
> N 2.01200008 -1.70899999
> -0.78399998
> H 6.39499998 -2.84500003
> 0.50400001
> O 8.36600018 -1.65999997
> 1.88600004
> H 9.27499962 -1.37100005
> 1.88499999
> H 5.69500017 -0.01800000
> -0.35400000
> H 6.23999977 -1.28199995
> -1.41900003
> H 2.93300009 -0.07500000
> 0.26800001
> H 2.00399995 -3.49099994
> -1.92100000
> H 4.48899984 -3.26600003
> -1.88000000
> H 6.21799994 -1.65400004
> 2.70600009
> H 4.80200005 -1.94599998
> 1.99300003
> N -6.30399990 -2.87599993
> 1.51600003
> C -6.35099983 -1.66999996
> 0.70700002
> C -7.73600006 -1.23199999
> 0.23000000
> O -7.89900017 -0.41600001
> -0.61500001
> C -5.41599989 -1.80599999
> -0.50400001
> C -3.96700001 -1.88399994
> -0.12700000
> N -3.50399995 -2.63299990
> 0.92600000
> C -2.86100006 -1.34099996
> -0.67900002
> C -2.18099999 -2.52200007
> 0.97200000
> N -1.74000001 -1.75000000
> 0.01700000
> H -5.99900007 -0.84899998
> 1.32400000
> O -8.71899986 -1.82500005
> 0.88200003
> H -9.55500031 -1.49000001
> 0.56599998
> H -5.69199991 -2.69799995
> -1.06099999
> H -5.55999994 -0.96499997
> -1.16799998
> H -2.79200006 -0.71200001
> -1.54100001
> H -1.57799995 -3.01200008
> 1.70599997
> H -4.11199999 -3.13199997
> 1.54700005
> H -6.75400019 -3.63899994
> 1.04299998
> H -6.80800009 -2.74900007
> 2.37299991
> Cu 0.11700000 -1.41199994
> -0.43799999
>
> 29 1.40

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