CCL:G: Gaussian optmization

 Sent to CCL by: "Bennion, Brian" [Bennion1]~[llnl.gov]
 You should probably add Geom=PrintInputOrient
 For molecules larger than 30 atoms the initial orientation is skipped for some
 reason.
 Brian
 ________________________________________
 > From: owner-chemistry+bennion1==llnl.gov^^^ccl.net
 [owner-chemistry+bennion1==llnl.gov^^^ccl.net] on behalf of suryanarayanan
 chandrasekaran s.chandrasekaran^jacobs-university.de [owner-chemistry^^^ccl.net]
 Sent: Monday, May 20, 2013 10:47 AM
 To: Bennion, Brian
 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:
  GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
  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
  GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
  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    0.064324http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp-:-//www.ccl.net/chemistry/sub_unsub.shtmlhttp-:-//www.ccl.net/spammers.txt