Hello,
I am trying to derive RESP A1 charges.
I am using Gaussian.
RED fnishes normally without any errors, (RED.log is absolutely OK) however
the .mol2 file doesn't have any charges - all columns are 0.000.
I started digging and I figure out that:
1) Instead off 16 files after RED execution I have only 14.
The missing files are:
punch2_m1
qout2_m1
2) In the file: output1_m1 I could see this warning:
WARNING: Restraints were requested, but the restraint weights were all
zero,
then:
Point Charges Before & After Optimization
no. At.no. q(init) q(opt) ivary d(rstr)/dq
1 7 0.000000 nan 0 nan
2 1 0.000000 nan 0 0.000000
3 6 0.000000 nan 0 nan
4 1 0.000000 nan 0 0.000000
5 6 0.000000 nan 0 nan
6 1 0.000000 nan 0 0.000000
7 1 0.000000 nan 0 0.000000
8 6 0.000000 nan 0 nan
9 7 0.000000 nan 0 nan
10 1 0.000000 nan 0 0.000000
Sum over the calculated charges: nan
Statistics of the fitting:
The initial sum of squares (ssvpot) 21.206
The residual sum of squares (chipot) nan
The std err of estimate (sqrt(chipot/N)) nan
ESP relative RMS (SQRT(chipot/ssvpot)) nan
Center of Mass (Angst.):
X = 0.00000 Y = 0.00000 Z = 0.00000
Dipole (Debye):
X = nan Y = nan Z = nan
Dipole Moment (Debye)= nan
Quadrupole (Debye*Angst.):
Qxx = nan QYY = nan QZZ = nan
Qxy = nan QXZ = nan QYZ = nan
3) In the file output2_m1:
Charge on the molecule(ich) = -1
Total number of atoms (iuniq) = 10
Weight factor on initial charge restraints(qwt)= 0.10000E-02
there are 48 charge constraints:
1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 1
2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0
0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1
0 0 0 0 1 0 0 1
3 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 1
4 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0
0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1 0 0 0 0 0 0 1
5 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 1
6 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0
0 1 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0
0 0 0 0 0 0 1 1
7 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 1
8 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0
0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0
0 0 0 0 0 0 0 1
9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 1
10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 1
Unit 10 Error on OPEN: ÿÿÿÿt_m1 ÿÿÿÿ
ÿÿÿÿÿÿÿÿ ÿÿÿÿÿÿÿÿ
4) In file punch1_m1:
iqopt irstrnt ihfree qwt
1 -1 1 0.000500
rel.rms dipole mom Qxx Qyy Qzz
nan nan nan nan nan
Point charges before & after optimization
NO At.No. q0 q(opt) IVARY d(rstr)/dq
1 7 0.000000 nan 0 nan
2 1 0.000000 nan 0 0.000000
3 6 0.000000 nan 0 nan
4 1 0.000000 nan 0 0.000000
5 6 0.000000 nan 0 nan
6 1 0.000000 nan 0 0.000000
7 1 0.000000 nan 0 0.000000
8 6 0.000000 nan 0 nan
9 7 0.000000 nan 0 nan
10 1 0.000000 nan 0 0.000000
Statistics of the fitting:
The initial sum of squares (ssvpot) 21.206
The residual sum of squares (chipot) nan
The std err of estimate (sqrt(chipot/N)) nan
ESP relative RMS (SQRT(chipot/ssvpot)) nan
Dipole Moment (Debye)= nan
5) In the file: qout1_m1
nan nan nan nan nan nan
nan nan
nan nan
I checked the gaussian log: JOB2-gau_m1-1-1.log - and I do not see any
warnings.
The molecule for which I am trying to compute the charges is quite big:
107 atoms.
The charge is -1 and multiplicity is set to 2.
Any help will be appreciated.
Thank you in advance,
Karol Kaszuba
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
to majordomo.scripps.edu
Received on Sun Oct 19 2008 - 05:10:06 PDT
