CCL:G: Gaussian optmization

 Sent to CCL by: "Johannes Hachmann" [jh * chemistry.harvard.edu]
 Dear Suryanarayanan,
 I'm not sure I understand what you want to do, but you can use the
 NoSymmetry keyword to suppress reorientation into the standard coordinate
 system.
 Best wishes over to Bremen,
 Johannes
 -----------------------------------------------
 Dr. Johannes Hachmann
 Research Associate
 Harvard University
 Department of Chemistry and Chemical Biology
 12 Oxford St, Rm M104A
 Cambridge, MA 02138
 -----------------------------------------------
 > -----Original Message-----
 > From: owner-chemistry+jh==chemistry.harvard.edu-.-ccl.net [mailto:owner-
 > chemistry+jh==chemistry.harvard.edu-.-ccl.net] On Behalf Of suryanarayanan
 > chandrasekaran s.chandrasekaran^jacobs-university.de
 > Sent: Monday, 20 May, 2013 13:48
 > To: Hachmann, Johannes
 > Subject: CCL: Gaussian optmization
 >
 >
 > Sent to CCL by: "suryanarayanan  chandrasekaran"
 [s.chandrasekaran]~[jacobs-
 > university.de]
 > When i did geometry optimization by DFT/631G* for Mg phorphrin complex,
 > Guassian does not writes the Initial orientation for each step, it writes
 only
 > standard orientation coordinates. so i was using a force field toolkit it
 requires
 > the input orientation of final optimized geometry. but when i tried for a
 simple
 > organic molecule it writes the  Initial orientation perfectly for each
 step. but for
 > my metal complex it just skips it:
 >
 >
 > GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 > GradGrad
 >  Berny optimization.
 >  Search for a local minimum.
 >  Step number   7 out of a maximum of  100
 >  All quantities printed in internal units (Hartrees-Bohrs-Radians)
 >  Update second derivatives using D2CorN and points    6    7
 >  DE= -1.43D-07 DEPred=-2.94D-07 R= 4.87D-01
 >  Trust test= 4.87D-01 RLast= 2.64D-02 DXMaxT set to 4.24D-01
 >  The second derivative matrix:
 >                           rAH       dih
 >            rAH          0.01620
 >            dih         -0.00040   0.00100
 >  ITU=  0  0  0
 >      Eigenvalues ---    0.00099   0.01621
 >  RFO step:  Lambda= 0.00000000D+00 EMin= 9.85169057D-04
 >  Quartic linear search produced a step of -0.32899.
 >  Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
 >                                  (Linear)    (Quad)   (Total)
 >    rAH        4.32547  -0.00001   0.00029  -0.00072  -0.00043   4.32505
 >    dih       -0.43523   0.00000   0.00868   0.00011   0.00878  -0.42644
 >          Item               Value     Threshold  Converged?
 >  Maximum Force            0.000013     0.000450     YES
 >  RMS     Force            0.000009     0.000300     YES
 >  Maximum Displacement     0.008784     0.001800     NO
 >  RMS     Displacement     0.006219     0.001200     NO
 >  Predicted change in Energy=-9.086145D-10
 >
 > GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 > GradGrad
 >
 >  Stoichiometry    C37H20N4O6
 >  Framework group  C1[X(C37H20N4O6)]
 >  Deg. of freedom   195
 >  Full point group                 C1      NOp   1
 >  Largest Abelian subgroup         C1      NOp   1
 >  Largest concise Abelian subgroup C1      NOp   1
 >                          Standard orientation:
 >  ---------------------------------------------------------------------
 >  Center     Atomic      Atomic             Coordinates (Angstroms)
 >  Number     Number       Type             X           Y           Z
 >  ---------------------------------------------------------------------
 >       1          7           0       -0.786392   -0.753283   -0.022653
 >       2          7           0        2.158627   -1.383473    0.064324