Subject: Problems getting MOPAC PM3 to achieve SCF

From: Andrea Gerson <[email-masked]>
Date: Wed, 8 Nov 2000 11:48:01 +1030

Dear all,

I am having some difficulty getting a Mopac calculation to converge. I have
used a number of keywords (each and in turn and all together!) as recommended
in the manual including PL to get an idea of what is going wrong. 

 *   XYZ     - CARTESIAN COORDINATE SYSTEM TO BE USED
 *  UHF      - UNRESTRICTED HARTREE-FOCK CALCULATION
 *  TRIPLET  - SPIN STATE DEFINED AS A TRIPLET
 *   T=      - A TIME OF 1000000.0 SECONDS REQUESTED
 *  DUMP=N   - RESTART FILE WRITTEN EVERY 86400.0 SECONDS
 *  PM3      - THE PM3 HAMILTONIAN TO BE USED
 *  SHIFT    - A DAMPING FACTOR OF   20.00 DEFINED
 *  SCFCRT   - DEFAULT SCF CRITERION REPLACED BY   0.100E-02
 *  PULAY    - PULAY'S METHOD TO BE USED IN SCF
 *  CAMP,KING- THE CAMP-KING CONVERGER TO BE USED
   *      PL                   - MONITOR CONVERGANCE IN DENSITY MATRIX

I've given the PL output below. Could somebody please give me some suggestions
as to what is going wrong and how to interpret the PL output.

Many thanks

Andrea

  SCF CRITERION =    0.1000E-02
 ITERATION  1 PLS= 0.100E+01 0.000E+00 ENERGY   36279.4718409 DELTAE
0.0000000
 ITERATION  2 PLS= 0.475E+00 0.479E+00 ENERGY     -28.1271676 DELTAE
0.0000000
 ITERATION  3 PLS= 0.966E-01 0.999E-01 ENERGY    -355.8540165 DELTAE
-327.7268489
 ITERATION  4 PLS= 0.378E-01 0.329E-01 ENERGY    -712.8212757 DELTAE
-356.9672593
 ITERATION  5 PLS= 0.475E+01 0.219E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION  6 PLS= 0.285E+01 0.112E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION  7 PLS= 0.788E+01 0.183E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION  8 PLS= 0.122E+02 0.766E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION  9 PLS= 0.766E+01 0.112E+02 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 10 PLS= 0.736E+01 0.279E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 11 PLS= 0.107E+02 0.413E+00 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 12 PLS= 0.117E+02 0.133E+02 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 13 PLS= 0.105E+02 0.108E+02 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 14 PLS= 0.115E+02 0.145E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 15 PLS= 0.677E+01 0.105E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 16 PLS= 0.431E+01 0.138E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 17 PLS= 0.692E+01 0.120E+02 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 18 PLS= 0.833E+01 0.303E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 19 PLS= 0.843E+01 0.797E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 20 PLS= 0.961E+01 0.273E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 21 PLS= 0.104E+02 0.116E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 22 PLS= 0.104E+02 0.121E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 23 PLS= 0.114E+02 0.743E+00 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 24 PLS= 0.372E+01 0.170E+00 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 25 PLS= 0.493E-01 0.304E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 26 PLS= 0.250E+01 0.247E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 27 PLS= 0.383E+01 0.494E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 28 PLS= 0.345E+00 0.499E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 29 PLS= 0.718E+00 0.540E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 30 PLS= 0.132E+02 0.149E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 31 PLS= 0.134E+02 0.534E+00 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 32 PLS= 0.113E+02 0.409E+00 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 33 PLS= 0.114E+00 0.106E+02 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 34 PLS= 0.251E+01 0.445E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 35 PLS= 0.124E+01 0.187E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 36 PLS= 0.464E+00 0.177E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 37 PLS= 0.539E+00 0.106E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 38 PLS= 0.284E+01 0.141E+00 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 39 PLS= 0.689E-01 0.393E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 40 PLS= 0.657E+00 0.308E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 41 PLS= 0.304E+00 0.133E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 42 PLS= 0.496E+01 0.208E+00 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 43 PLS= 0.562E-01 0.698E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 44 PLS= 0.234E+01 0.554E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 45 PLS= 0.781E+00 0.181E+00 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 46 PLS= 0.108E+00 0.264E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 47 PLS= 0.167E+01 0.157E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 48 PLS= 0.375E+00 0.178E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 49 PLS= 0.187E+01 0.790E+00 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 50 PLS= 0.368E+00 0.869E+00 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 51 PLS= 0.160E+01 0.704E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 52 PLS= 0.194E+00 0.840E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 53 PLS= 0.785E+00 0.139E+02 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 54 PLS= 0.167E+01 0.906E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 55 PLS= 0.404E+01 0.196E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 56 PLS= 0.163E+00 0.537E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 57 PLS= 0.825E+01 0.112E+02 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 58 PLS= 0.236E+01 0.656E+00 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 59 PLS= 0.946E-01 0.791E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 60 PLS= 0.589E+01 0.584E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 61 PLS= 0.493E+00 0.215E+02 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 62 PLS= 0.652E+00 0.311E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 63 PLS= 0.137E+01 0.185E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 64 PLS= 0.111E+01 0.132E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 65 PLS= 0.588E+00 0.438E+00 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 66 PLS= 0.361E+00 0.654E+00 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 67 PLS= 0.393E+00 0.360E+00 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 68 PLS= 0.489E+00 0.706E+00 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 69 PLS= 0.701E+00 0.800E+00 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 70 PLS= 0.297E+00 0.200E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 71 PLS= 0.252E+01 0.112E+02 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 72 PLS= 0.133E+02 0.334E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 73 PLS= 0.350E+01 0.359E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 74 PLS= 0.222E+01 0.412E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 75 PLS= 0.124E+01 0.184E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 76 PLS= 0.256E+01 0.208E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 77 PLS= 0.300E+00 0.150E+02 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 78 PLS= 0.126E+01 0.725E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 79 PLS= 0.235E+01 0.843E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 80 PLS= 0.437E+00 0.193E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 81 PLS= 0.620E+00 0.391E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 82 PLS= 0.299E+00 0.109E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 83 PLS= 0.114E+01 0.131E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 84 PLS= 0.189E+01 0.201E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 85 PLS= 0.191E+01 0.190E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 86 PLS= 0.858E+00 0.118E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 87 PLS= 0.151E+00 0.517E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 88 PLS= 0.624E+01 0.863E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 89 PLS= 0.191E+00 0.690E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 90 PLS= 0.305E+01 0.314E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 91 PLS= 0.507E+01 0.739E+00 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 92 PLS= 0.671E+01 0.151E+00 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 93 PLS= 0.449E+01 0.654E+00 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 94 PLS= 0.127E+00 0.262E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 95 PLS= 0.162E+01 0.294E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 96 PLS= 0.103E+01 0.338E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 97 PLS= 0.152E+01 0.285E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 98 PLS= 0.268E+01 0.333E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION 99 PLS= 0.263E+01 0.302E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION100 PLS= 0.305E+01 0.322E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION101 PLS= 0.286E+01 0.323E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION102 PLS= 0.314E+01 0.316E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION103 PLS= 0.245E+01 0.368E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION104 PLS= 0.247E+01 0.341E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION105 PLS= 0.263E+01 0.314E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION106 PLS= 0.284E+01 0.309E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION107 PLS= 0.306E+01 0.306E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION108 PLS= 0.303E+01 0.309E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION109 PLS= 0.306E+01 0.302E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION110 PLS= 0.300E+01 0.298E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION111 PLS= 0.302E+01 0.299E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION112 PLS= 0.313E+01 0.290E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION113 PLS= 0.299E+01 0.276E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION114 PLS= 0.293E+01 0.222E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION115 PLS= 0.293E+01 0.214E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION116 PLS= 0.262E+01 0.557E+00 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION117 PLS= 0.112E+00 0.166E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION118 PLS= 0.224E+01 0.226E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION119 PLS= 0.632E+01 0.429E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION120 PLS= 0.899E+01 0.136E+02 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION121 PLS= 0.120E+01 0.262E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION122 PLS= 0.351E+01 0.407E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION123 PLS= 0.151E+01 0.250E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION124 PLS= 0.107E+01 0.133E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION125 PLS= 0.128E+02 0.208E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION126 PLS= 0.429E+01 0.727E+00 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION127 PLS= 0.591E+01 0.432E+00 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION128 PLS= 0.828E-01 0.232E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION129 PLS= 0.529E+01 0.546E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION130 PLS= 0.920E+00 0.210E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION131 PLS= 0.310E+01 0.937E+00 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION132 PLS= 0.642E+00 0.123E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION133 PLS= 0.232E+01 0.133E+00 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION134 PLS= 0.131E+00 0.602E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION135 PLS= 0.201E+01 0.568E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION136 PLS= 0.192E+01 0.913E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION137 PLS= 0.111E+01 0.836E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION138 PLS= 0.911E+00 0.883E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION139 PLS= 0.843E+00 0.832E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION140 PLS= 0.788E+00 0.799E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION141 PLS= 0.858E+00 0.816E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION142 PLS= 0.875E+00 0.840E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION143 PLS= 0.866E+00 0.836E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION144 PLS= 0.848E+00 0.843E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION145 PLS= 0.101E+01 0.579E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION146 PLS= 0.113E+01 0.579E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION147 PLS= 0.121E+01 0.491E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION148 PLS= 0.121E+01 0.500E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION149 PLS= 0.146E+01 0.390E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION150 PLS= 0.814E+00 0.353E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION151 PLS= 0.986E+00 0.381E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION152 PLS= 0.897E+00 0.353E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION153 PLS= 0.119E+01 0.148E+00 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION154 PLS= 0.753E-01 0.553E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION155 PLS= 0.302E+01 0.731E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION156 PLS= 0.903E+01 0.116E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION157 PLS= 0.135E+00 0.130E+02 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION158 PLS= 0.261E+01 0.115E+02 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION159 PLS= 0.130E+01 0.677E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION160 PLS= 0.108E+01 0.781E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION161 PLS= 0.400E+00 0.678E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION162 PLS= 0.385E+01 0.936E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION163 PLS= 0.229E+01 0.779E+00 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION164 PLS= 0.593E-01 0.790E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION165 PLS= 0.112E+01 0.699E+00 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION166 PLS= 0.678E+01 0.133E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION167 PLS= 0.781E+01 0.195E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION168 PLS= 0.568E+01 0.112E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION169 PLS= 0.652E+01 0.749E+00 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION170 PLS= 0.636E+01 0.301E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION171 PLS= 0.306E+01 0.853E+00 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION172 PLS= 0.120E+00 0.437E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION173 PLS= 0.347E+01 0.424E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION174 PLS= 0.534E+01 0.412E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION175 PLS= 0.422E+01 0.461E+01 ENERGY    9999.0000000 DELTAE
0.0000000
 ITERATION176 PLS= 0.306E+01 0.506E+01 ENERGY    9999.0000000 DELTAE
0.0000000