Subject: Where is the optimized structure after a gaussian optimization

From: Thomas Lorenzen <[email-masked]>
Date: Wed, 19 Sep 2001 13:46:34 +0200 (CEST)

Hi'

   During geometry optimizations in g94 I am suddenly in
doubt, as to which of the following formates, which are
representing the optimized structure.

   Below I give excerpts of the last parts of a log file.

############################################################

         Item               Value     Threshold  Converged?
 Maximum Force            0.000019     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.004086     0.001800     NO 
 RMS     Displacement     0.000941     0.001200     YES
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

....................

                   Standard orientation:
----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1           0.958118   -1.418822    3.726503
    2          1           2.094953   -2.735917    3.385061
    3          1           0.677686   -2.500992    2.346957
    4          6           1.454782   -1.975008    2.920429
    5          6           2.239670   -1.068567    2.010995
    6          8           3.387405   -1.304349    1.641304
    7          7           1.621646    0.152407    1.621215
    8          1           0.623630    0.092445    1.603471
    9          6           2.158440    0.882667    0.459892
   10          1           2.332826    0.230720   -0.418428
   11          1           1.437751    1.662654    0.162356
   12          1           3.116196    1.356455    0.731118
   13          8           0.781001   -2.406763   -0.814605
   14          1           0.057654   -1.772807   -0.777901
   15          7          -1.285947   -0.384760   -0.512264
   16          6          -2.610741   -0.706823   -0.451525
   17          1          -3.031906   -1.715876   -0.500590
   18          6          -1.177188    0.997822   -0.413214
   19          1          -0.209494    1.504903   -0.438038
   20          6          -2.454213    1.535533   -0.289764
   21          7          -3.343729    0.451394   -0.314386
   22          1          -4.373883    0.521365   -0.252768
   23          8          -5.945650   -1.439914   -0.171635
   24          8          -6.061101    0.735805   -0.181767
   25          6          -6.636299   -0.398144   -0.146375
   26          1           4.781233    0.110735   -0.927721
   27          1           6.134143   -0.482254   -1.684979
   28          7           5.720598    0.291331   -1.212849
   29          6           6.526190    0.891953   -0.217003
   30          8           7.737551    0.709096   -0.274038
   31          6           1.655300   -1.980402   -1.827606
   32          1           1.141262   -2.017986   -2.807953
   33          1           1.959407   -0.920403   -1.658880
   34          6           2.869542   -2.917593   -1.840510
   35          1           2.547273   -3.961635   -1.638019
   36          1           3.317425   -2.925997   -2.854345
   37          7           3.944584   -2.471611   -0.922256
   38          1           3.562974   -2.071027   -0.075448
   39          1           4.502727   -3.262496   -0.676723
   40          6          -2.859870    2.951406   -0.141046
   41          1          -3.380583    3.088443    0.828408
   42          1          -1.945078    3.574095   -0.086276
   43          6          -3.748099    3.420875   -1.274616
   44          1          -3.254122    3.313060   -2.248637
   45          1          -4.009529    4.480126   -1.154511
   46          1          -4.688002    2.851523   -1.315224
   47          6          -8.169199   -0.461118   -0.078904
   48          1          -8.606417    0.395522   -0.626119
   49          1          -8.530867   -1.370312   -0.595745
   50          6          -8.641471   -0.456743    1.355598
   51          1          -8.244134   -1.314846    1.913189
   52          1          -9.736948   -0.502959    1.420814
   53          1          -8.320374    0.451133    1.882606
   54          6           5.860664    1.807396    0.792250
   55          1           4.801983    1.505681    0.970281
   56          1           6.368558    1.697396    1.770435
   57          6           5.919620    3.247245    0.332295
   58          1           5.379832    3.395992   -0.612077
   59          1           5.465956    3.914097    1.076902
   60          1           6.953278    3.582661    0.176603
 ----------------------------------------------------------

....................

         Item               Value     Threshold  Converged?
 Maximum Force            0.000029     0.000450     YES
 RMS     Force            0.000005     0.000300     YES
 Maximum Displacement     0.001658     0.001800     YES
 RMS     Displacement     0.000430     0.001200     YES
 Optimization completed.
    -- Stationary point found.

....................

 Test job not archived.
 1\1\GINC-TEOSGI\FOpt\RPM3\ZDO\C16H34N5O5(1-)\TL\20-Jan-1998\0\\#T PM3 
 OPT=(MAXCYCLE=360,ADDREDUN) SCF=DIRECT TEST\\PM3 optimize - Acyl01 - d
 ist(O-C)=3.45 fixed - dist(H-N)=1.95 fixed\\-1,1\H,0.9606732195,-1.409
 183882,3.7295009063\H,2.0975810511,-2.7268998469,3.3907048391\H,0.6796
 358433,-2.494900999,2.3528682967\C,1.4569678018,-1.9673046107,2.924536
 1299\C,2.2411134781,-1.0630026201,2.0123356863\O,3.3886737452,-1.29947
 81633,1.6425478608\N,1.6225946048,0.1568509509,1.6198412014\H,0.624580
 7189,0.0966344419,1.6028540779\C,2.1585311466,0.8842823845,0.456349102
 2\H,2.3325236427,0.2301511806,-0.420423353\H,1.4374965551,1.6633616676
 ,0.1572769998\H,3.1163507905,1.3589564451,0.7257949853\O,0.7810179706,
 -2.4086524697,-0.8089844999\H,0.0575587635,-1.7747578305,-0.7734464147
 \N,-1.2861752262,-0.3863259473,-0.5105094062\C,-2.6108641608,-0.708512
 8317,-0.4481531054\H,-3.031844975,-1.7177754281,-0.4944093444\C,-1.177
 6489549,0.9965251886,-0.4150252966\H,-0.2100778367,1.5037456667,-0.441
 7184326\C,-2.4547132823,1.5342787719,-0.2921625812\N,-3.3440147101,0.4
 498935709,-0.3135016458\H,-4.3741454547,0.5198029572,-0.2514374173\O,-
 5.9454478955,-1.4415950876,-0.1643886522\O,-6.0613657828,0.7340669423,
 -0.179957369\C,-6.6363015268,-0.399909362,-0.1413470087\H,4.7806472633
 ,0.1093923842,-0.9308943252\H,6.1332247177,-0.4852266921,-1.6874681064
 \N,5.7198008594,0.2894638785,-1.2170469651\C,6.5258678464,0.8927742754
 ,-0.2232121241\O,7.7372332095,0.7100283731,-0.2805178699\C,1.654612999
 9,-1.9846733078,-1.8235906652\H,1.1399900098,-2.0248465132,-2.80352720
 58\H,1.9585973118,-0.9241864562,-1.6577321949\C,2.8690462371,-2.921638
 2889,-1.8348579836\H,2.5471205217,-3.9652324205,-1.6295303118\H,3.3163
 171752,-2.9325132964,-2.8489396185\N,3.9445493513,-2.4731069373,-0.918
 3865186\H,3.5633669942,-2.0704612171,-0.0723642\H,4.5030081596,-3.2632
 508632,-0.6711914904\C,-2.86058047,2.9504379315,-0.1467822688\H,-3.380
 7352424,3.0898187948,0.8226363621\H,-1.945887752,3.5734563335,-0.09414
 29995\C,-3.7495949828,3.4168497664,-1.2809985742\H,-3.2561838989,3.306
 6735352,-2.2550434342\H,-4.0111767941,4.4763459583,-1.1634169129\H,-4.
 6894011208,2.847198543,-1.3195967006\C,-8.1691476754,-0.463034776,-0.0
 72789078\H,-8.6068774959,0.3921253387,-0.6219045643\H,-8.5309357578,-1
 .3736105596,-0.5871074273\C,-8.6405517705,-0.4551291409,1.3619829965\H
 ,-8.2426954984,-1.311734261,1.9215036916\H,-9.7359795419,-0.5014096804
 ,1.4279798666\H,-8.3193290516,0.4541462128,1.8864978587\C,5.8607590646
 ,1.8106281861,0.7841233528\H,4.8022497299,1.5091426291,0.9635581423\H,
 6.369268656,1.7032115542,1.7622755988\C,5.9191313778,3.2493214676,0.32
 04901868\H,5.378741012,3.3955641037,-0.6239278579\H,5.4657769388,3.917
 959507,1.0636817716\H,6.9526244417,3.5845591212,0.1633238837\\Version=
 SGI-G94RevE.2\HF=-0.493957\RMSD=0.000e+00\RMSF=8.316e-04\Dipole=4.1168
 757,1.1388895,0.8043294\PG=C01 [X(C16H34N5O5)]\\@

############################################################

   I notice, that the coordinates in the "Stanard
orientation" section are a little different from the
coordinates in the "Test job not archived" section, so my
question is thus, which of these represent the optimized
structure.

   Best Regards.

     Thomas.

----------------------------------------------------------------------
Cand. Scient. Thomas Lorenzen               Phone : (+ 45) 35 32 02 50
Department of Chemistry                       Fax : (+ 45) 35 32 02 59
University of Copenhagen                     Mail : [email-masked]
DK, 2100 Copenhagen, Denmark   Homepage : http://theochem.ki.ku.dk/~tl
----------------------------------------------------------------------