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Re^9: Problems with SA-MCSCF Geometry optimization

Alex Granovsky
gran@classic.chem.msu.su


Hello,

I have extracted basis set from your input and was able to converge
MCSCF to the solution you have obtained. I was also able to converge
MCSCF to the solution I mentioned earlier using your form of the cc-
pvdz basis set. I'll now investigate this bistability and will also
look at the optimization issue.

Kind regards,
Alex Granovsky


On Wed May 29 '13 2:36pm, Alex Granovsky wrote
----------------------------------------------
>Hello,

>I have finally figured out the source of differences. The cc-pVDZ
>basis I used is not the same as the one used by you.

>Let's look at this:

>

 C         

   1   S    1    6665.000000    0.363803 (  0.000692) 
   1   S    2    1000.000000    0.675392 (  0.005329) 
   1   S    3     228.000000    1.132301 (  0.027077) 
   1   S    4      64.710000    1.654004 (  0.101718) 
   1   S    5      21.060000    1.924978 (  0.274740) 
   1   S    6       7.495000    1.448149 (  0.448564) 
   1   S    7       2.797000    0.439427 (  0.285074) 
   1   S    8       0.521500    0.006650 (  0.015204) 
   1   S    9       0.159600   -0.000574 ( -0.003191) 

   2   S   10    6665.000000   -0.076756 ( -0.000146) 
   2   S   11    1000.000000   -0.146257 ( -0.001154) 
   2   S   12     228.000000   -0.239407 ( -0.005725) 
   2   S   13      64.710000   -0.379069 ( -0.023312) 
   2   S   14      21.060000   -0.448104 ( -0.063955) 
   2   S   15       7.495000   -0.484201 ( -0.149981) 
   2   S   16       2.797000   -0.196168 ( -0.127262) 
   2   S   17       0.521500    0.238162 (  0.544529) 
   2   S   18       0.159600    0.104468 (  0.580496) 

   3   S   19       0.159600    0.179964 (  1.000000) 

   4   P   20       9.439000    0.898722 (  0.038109) 
   4   P   21       2.002000    0.711071 (  0.209480) 
   4   P   22       0.545600    0.339917 (  0.508557) 
   4   P   23       0.151700    0.063270 (  0.468842) 

   5   P   24       0.151700    0.134950 (  1.000000) 

   6   D   25       0.550000    0.578155 (  1.000000) 

 C         

   7   S   26    6665.000000    0.363803 (  0.000692) 
   7   S   27    1000.000000    0.675392 (  0.005329) 
   7   S   28     228.000000    1.132301 (  0.027077) 
   7   S   29      64.710000    1.654004 (  0.101718) 
   7   S   30      21.060000    1.924978 (  0.274740) 
   7   S   31       7.495000    1.448149 (  0.448564) 
   7   S   32       2.797000    0.439427 (  0.285074) 
   7   S   33       0.521500    0.006650 (  0.015204) 
   7   S   34       0.159600   -0.000574 ( -0.003191) 

   8   S   35    6665.000000   -0.076756 ( -0.000146) 
   8   S   36    1000.000000   -0.146257 ( -0.001154) 
   8   S   37     228.000000   -0.239407 ( -0.005725) 
   8   S   38      64.710000   -0.379069 ( -0.023312) 
   8   S   39      21.060000   -0.448104 ( -0.063955) 
   8   S   40       7.495000   -0.484201 ( -0.149981) 
   8   S   41       2.797000   -0.196168 ( -0.127262) 
   8   S   42       0.521500    0.238162 (  0.544529) 
   8   S   43       0.159600    0.104468 (  0.580496) 

   9   S   44       0.159600    0.179964 (  1.000000) 

  10   P   45       9.439000    0.898722 (  0.038109) 
  10   P   46       2.002000    0.711071 (  0.209480) 
  10   P   47       0.545600    0.339917 (  0.508557) 
  10   P   48       0.151700    0.063270 (  0.468842) 

  11   P   49       0.151700    0.134950 (  1.000000) 

  12   D   50       0.550000    0.578155 (  1.000000) 

 C         

  13   S   51    6665.000000    0.363803 (  0.000692) 
  13   S   52    1000.000000    0.675392 (  0.005329) 
  13   S   53     228.000000    1.132301 (  0.027077) 
  13   S   54      64.710000    1.654004 (  0.101718) 
  13   S   55      21.060000    1.924978 (  0.274740) 
  13   S   56       7.495000    1.448149 (  0.448564) 
  13   S   57       2.797000    0.439427 (  0.285074) 
  13   S   58       0.521500    0.006650 (  0.015204) 
  13   S   59       0.159600   -0.000574 ( -0.003191) 

  14   S   60    6665.000000   -0.076756 ( -0.000146) 
  14   S   61    1000.000000   -0.146257 ( -0.001154) 
  14   S   62     228.000000   -0.239407 ( -0.005725) 
  14   S   63      64.710000   -0.379069 ( -0.023312) 
  14   S   64      21.060000   -0.448104 ( -0.063955) 
  14   S   65       7.495000   -0.484201 ( -0.149981) 
  14   S   66       2.797000   -0.196168 ( -0.127262) 
  14   S   67       0.521500    0.238162 (  0.544529) 
  14   S   68       0.159600    0.104468 (  0.580496) 

  15   S   69       0.159600    0.179964 (  1.000000) 

  16   P   70       9.439000    0.898722 (  0.038109) 
  16   P   71       2.002000    0.711071 (  0.209480) 
  16   P   72       0.545600    0.339917 (  0.508557) 
  16   P   73       0.151700    0.063270 (  0.468842) 

  17   P   74       0.151700    0.134950 (  1.000000) 

  18   D   75       0.550000    0.578155 (  1.000000) 

 N         

  19   S   76    9046.000000    0.462754 (  0.000700) 
  19   S   77    1357.000000    0.858723 (  0.005389) 
  19   S   78     309.300000    1.440591 (  0.027406) 
  19   S   79      87.730000    2.108533 (  0.103207) 
  19   S   80      28.560000    2.454153 (  0.278723) 
  19   S   81      10.210000    1.825915 (  0.448540) 
  19   S   82       3.838000    0.543758 (  0.278238) 
  19   S   83       0.746600    0.008838 (  0.015440) 
  19   S   84       0.224800   -0.000666 ( -0.002864) 

  20   S   85    9046.000000   -0.101145 ( -0.000153) 
  20   S   86    1357.000000   -0.192492 ( -0.001208) 
  20   S   87     309.300000   -0.314968 ( -0.005992) 
  20   S   88      87.730000   -0.501437 ( -0.024544) 
  20   S   89      28.560000   -0.593976 ( -0.067459) 
  20   S   90      10.210000   -0.643503 ( -0.158078) 
  20   S   91       3.838000   -0.238093 ( -0.121831) 
  20   S   92       0.746600    0.314268 (  0.549003) 
  20   S   93       0.224800    0.134678 (  0.578815) 

  21   S   94       0.224800    0.232679 (  1.000000) 

  22   P   95      13.550000    1.479258 (  0.039919) 
  22   P   96       2.917000    1.180072 (  0.217169) 
  22   P   97       0.797300    0.548036 (  0.510319) 
  22   P   98       0.218500    0.098423 (  0.462214) 

  23   P   99       0.218500    0.212939 (  1.000000) 

  24   D  100       0.817000    1.155575 (  1.000000) 

 C         

  25   S  101    6665.000000    0.363803 (  0.000692) 
  25   S  102    1000.000000    0.675392 (  0.005329) 
  25   S  103     228.000000    1.132301 (  0.027077) 
  25   S  104      64.710000    1.654004 (  0.101718) 
  25   S  105      21.060000    1.924978 (  0.274740) 
  25   S  106       7.495000    1.448149 (  0.448564) 
  25   S  107       2.797000    0.439427 (  0.285074) 
  25   S  108       0.521500    0.006650 (  0.015204) 
  25   S  109       0.159600   -0.000574 ( -0.003191) 

  26   S  110    6665.000000   -0.076756 ( -0.000146) 
  26   S  111    1000.000000   -0.146257 ( -0.001154) 
  26   S  112     228.000000   -0.239407 ( -0.005725) 
  26   S  113      64.710000   -0.379069 ( -0.023312) 
  26   S  114      21.060000   -0.448104 ( -0.063955) 
  26   S  115       7.495000   -0.484201 ( -0.149981) 
  26   S  116       2.797000   -0.196168 ( -0.127262) 
  26   S  117       0.521500    0.238162 (  0.544529) 
  26   S  118       0.159600    0.104468 (  0.580496) 

  27   S  119       0.159600    0.179964 (  1.000000) 

  28   P  120       9.439000    0.898722 (  0.038109) 
  28   P  121       2.002000    0.711071 (  0.209480) 
  28   P  122       0.545600    0.339917 (  0.508557) 
  28   P  123       0.151700    0.063270 (  0.468842) 

  29   P  124       0.151700    0.134950 (  1.000000) 

  30   D  125       0.550000    0.578155 (  1.000000) 

 N         

  31   S  126    9046.000000    0.462754 (  0.000700) 
  31   S  127    1357.000000    0.858723 (  0.005389) 
  31   S  128     309.300000    1.440591 (  0.027406) 
  31   S  129      87.730000    2.108533 (  0.103207) 
  31   S  130      28.560000    2.454153 (  0.278723) 
  31   S  131      10.210000    1.825915 (  0.448540) 
  31   S  132       3.838000    0.543758 (  0.278238) 
  31   S  133       0.746600    0.008838 (  0.015440) 
  31   S  134       0.224800   -0.000666 ( -0.002864) 

  32   S  135    9046.000000   -0.101145 ( -0.000153) 
  32   S  136    1357.000000   -0.192492 ( -0.001208) 
  32   S  137     309.300000   -0.314968 ( -0.005992) 
  32   S  138      87.730000   -0.501437 ( -0.024544) 
  32   S  139      28.560000   -0.593976 ( -0.067459) 
  32   S  140      10.210000   -0.643503 ( -0.158078) 
  32   S  141       3.838000   -0.238093 ( -0.121831) 
  32   S  142       0.746600    0.314268 (  0.549003) 
  32   S  143       0.224800    0.134678 (  0.578815) 

  33   S  144       0.224800    0.232679 (  1.000000) 

  34   P  145      13.550000    1.479258 (  0.039919) 
  34   P  146       2.917000    1.180072 (  0.217169) 
  34   P  147       0.797300    0.548036 (  0.510319) 
  34   P  148       0.218500    0.098423 (  0.462214) 

  35   P  149       0.218500    0.212939 (  1.000000) 

  36   D  150       0.817000    1.155575 (  1.000000) 

 N         

  37   S  151    9046.000000    0.462754 (  0.000700) 
  37   S  152    1357.000000    0.858723 (  0.005389) 
  37   S  153     309.300000    1.440591 (  0.027406) 
  37   S  154      87.730000    2.108533 (  0.103207) 
  37   S  155      28.560000    2.454153 (  0.278723) 
  37   S  156      10.210000    1.825915 (  0.448540) 
  37   S  157       3.838000    0.543758 (  0.278238) 
  37   S  158       0.746600    0.008838 (  0.015440) 
  37   S  159       0.224800   -0.000666 ( -0.002864) 

  38   S  160    9046.000000   -0.101145 ( -0.000153) 
  38   S  161    1357.000000   -0.192492 ( -0.001208) 
  38   S  162     309.300000   -0.314968 ( -0.005992) 
  38   S  163      87.730000   -0.501437 ( -0.024544) 
  38   S  164      28.560000   -0.593976 ( -0.067459) 
  38   S  165      10.210000   -0.643503 ( -0.158078) 
  38   S  166       3.838000   -0.238093 ( -0.121831) 
  38   S  167       0.746600    0.314268 (  0.549003) 
  38   S  168       0.224800    0.134678 (  0.578815) 

  39   S  169       0.224800    0.232679 (  1.000000) 

  40   P  170      13.550000    1.479258 (  0.039919) 
  40   P  171       2.917000    1.180072 (  0.217169) 
  40   P  172       0.797300    0.548036 (  0.510319) 
  40   P  173       0.218500    0.098423 (  0.462214) 

  41   P  174       0.218500    0.212939 (  1.000000) 

  42   D  175       0.817000    1.155575 (  1.000000) 

 C         

  43   S  176    6665.000000    0.363803 (  0.000692) 
  43   S  177    1000.000000    0.675392 (  0.005329) 
  43   S  178     228.000000    1.132301 (  0.027077) 
  43   S  179      64.710000    1.654004 (  0.101718) 
  43   S  180      21.060000    1.924978 (  0.274740) 
  43   S  181       7.495000    1.448149 (  0.448564) 
  43   S  182       2.797000    0.439427 (  0.285074) 
  43   S  183       0.521500    0.006650 (  0.015204) 
  43   S  184       0.159600   -0.000574 ( -0.003191) 

  44   S  185    6665.000000   -0.076756 ( -0.000146) 
  44   S  186    1000.000000   -0.146257 ( -0.001154) 
  44   S  187     228.000000   -0.239407 ( -0.005725) 
  44   S  188      64.710000   -0.379069 ( -0.023312) 
  44   S  189      21.060000   -0.448104 ( -0.063955) 
  44   S  190       7.495000   -0.484201 ( -0.149981) 
  44   S  191       2.797000   -0.196168 ( -0.127262) 
  44   S  192       0.521500    0.238162 (  0.544529) 
  44   S  193       0.159600    0.104468 (  0.580496) 

  45   S  194       0.159600    0.179964 (  1.000000) 

  46   P  195       9.439000    0.898722 (  0.038109) 
  46   P  196       2.002000    0.711071 (  0.209480) 
  46   P  197       0.545600    0.339917 (  0.508557) 
  46   P  198       0.151700    0.063270 (  0.468842) 

  47   P  199       0.151700    0.134950 (  1.000000) 

  48   D  200       0.550000    0.578155 (  1.000000) 

 N         

  49   S  201    9046.000000    0.462754 (  0.000700) 
  49   S  202    1357.000000    0.858723 (  0.005389) 
  49   S  203     309.300000    1.440591 (  0.027406) 
  49   S  204      87.730000    2.108533 (  0.103207) 
  49   S  205      28.560000    2.454153 (  0.278723) 
  49   S  206      10.210000    1.825915 (  0.448540) 
  49   S  207       3.838000    0.543758 (  0.278238) 
  49   S  208       0.746600    0.008838 (  0.015440) 
  49   S  209       0.224800   -0.000666 ( -0.002864) 

  50   S  210    9046.000000   -0.101145 ( -0.000153) 
  50   S  211    1357.000000   -0.192492 ( -0.001208) 
  50   S  212     309.300000   -0.314968 ( -0.005992) 
  50   S  213      87.730000   -0.501437 ( -0.024544) 
  50   S  214      28.560000   -0.593976 ( -0.067459) 
  50   S  215      10.210000   -0.643503 ( -0.158078) 
  50   S  216       3.838000   -0.238093 ( -0.121831) 
  50   S  217       0.746600    0.314268 (  0.549003) 
  50   S  218       0.224800    0.134678 (  0.578815) 

  51   S  219       0.224800    0.232679 (  1.000000) 

  52   P  220      13.550000    1.479258 (  0.039919) 
  52   P  221       2.917000    1.180072 (  0.217169) 
  52   P  222       0.797300    0.548036 (  0.510319) 
  52   P  223       0.218500    0.098423 (  0.462214) 

  53   P  224       0.218500    0.212939 (  1.000000) 

  54   D  225       0.817000    1.155575 (  1.000000) 

 N         

  55   S  226    9046.000000    0.462754 (  0.000700) 
  55   S  227    1357.000000    0.858723 (  0.005389) 
  55   S  228     309.300000    1.440591 (  0.027406) 
  55   S  229      87.730000    2.108533 (  0.103207) 
  55   S  230      28.560000    2.454153 (  0.278723) 
  55   S  231      10.210000    1.825915 (  0.448540) 
  55   S  232       3.838000    0.543758 (  0.278238) 
  55   S  233       0.746600    0.008838 (  0.015440) 
  55   S  234       0.224800   -0.000666 ( -0.002864) 

  56   S  235    9046.000000   -0.101145 ( -0.000153) 
  56   S  236    1357.000000   -0.192492 ( -0.001208) 
  56   S  237     309.300000   -0.314968 ( -0.005992) 
  56   S  238      87.730000   -0.501437 ( -0.024544) 
  56   S  239      28.560000   -0.593976 ( -0.067459) 
  56   S  240      10.210000   -0.643503 ( -0.158078) 
  56   S  241       3.838000   -0.238093 ( -0.121831) 
  56   S  242       0.746600    0.314268 (  0.549003) 
  56   S  243       0.224800    0.134678 (  0.578815) 

  57   S  244       0.224800    0.232679 (  1.000000) 

  58   P  245      13.550000    1.479258 (  0.039919) 
  58   P  246       2.917000    1.180072 (  0.217169) 
  58   P  247       0.797300    0.548036 (  0.510319) 
  58   P  248       0.218500    0.098423 (  0.462214) 

  59   P  249       0.218500    0.212939 (  1.000000) 

  60   D  250       0.817000    1.155575 (  1.000000) 

 O         

  61   S  251   11720.000000    0.569986 (  0.000710) 
  61   S  252    1759.000000    1.058881 (  0.005470) 
  61   S  253     400.800000    1.777168 (  0.027837) 
  61   S  254     113.700000    2.600710 (  0.104800) 
  61   S  255      37.030000    3.028357 (  0.283062) 
  61   S  256      13.270000    2.223504 (  0.448719) 
  61   S  257       5.025000    0.648119 (  0.270952) 
  61   S  258       1.013000    0.011124 (  0.015458) 
  61   S  259       0.302300   -0.000751 ( -0.002585) 

  62   S  260   11720.000000   -0.128448 ( -0.000160) 
  62   S  261    1759.000000   -0.244491 ( -0.001263) 
  62   S  262     400.800000   -0.400097 ( -0.006267) 
  62   S  263     113.700000   -0.638166 ( -0.025716) 
  62   S  264      37.030000   -0.758785 ( -0.070924) 
  62   S  265      13.270000   -0.819649 ( -0.165411) 
  62   S  266       5.025000   -0.279757 ( -0.116955) 
  62   S  267       1.013000    0.401106 (  0.557368) 
  62   S  268       0.302300    0.166422 (  0.572759) 

  63   S  269       0.302300    0.290562 (  1.000000) 

  64   P  270      17.700000    2.226162 (  0.043018) 
  64   P  271       3.854000    1.761976 (  0.228913) 
  64   P  272       1.046000    0.767079 (  0.508728) 
  64   P  273       0.275300    0.130905 (  0.460531) 

  65   P  274       0.275300    0.284248 (  1.000000) 

  66   D  275       1.185000    2.215218 (  1.000000) 

 C         

  67   S  276    6665.000000    0.363803 (  0.000692) 
  67   S  277    1000.000000    0.675392 (  0.005329) 
  67   S  278     228.000000    1.132301 (  0.027077) 
  67   S  279      64.710000    1.654004 (  0.101718) 
  67   S  280      21.060000    1.924978 (  0.274740) 
  67   S  281       7.495000    1.448149 (  0.448564) 
  67   S  282       2.797000    0.439427 (  0.285074) 
  67   S  283       0.521500    0.006650 (  0.015204) 
  67   S  284       0.159600   -0.000574 ( -0.003191) 

  68   S  285    6665.000000   -0.076756 ( -0.000146) 
  68   S  286    1000.000000   -0.146257 ( -0.001154) 
  68   S  287     228.000000   -0.239407 ( -0.005725) 
  68   S  288      64.710000   -0.379069 ( -0.023312) 
  68   S  289      21.060000   -0.448104 ( -0.063955) 
  68   S  290       7.495000   -0.484201 ( -0.149981) 
  68   S  291       2.797000   -0.196168 ( -0.127262) 
  68   S  292       0.521500    0.238162 (  0.544529) 
  68   S  293       0.159600    0.104468 (  0.580496) 

  69   S  294       0.159600    0.179964 (  1.000000) 

  70   P  295       9.439000    0.898722 (  0.038109) 
  70   P  296       2.002000    0.711071 (  0.209480) 
  70   P  297       0.545600    0.339917 (  0.508557) 
  70   P  298       0.151700    0.063270 (  0.468842) 

  71   P  299       0.151700    0.134950 (  1.000000) 

  72   D  300       0.550000    0.578155 (  1.000000) 

 N         

  73   S  301    9046.000000    0.462754 (  0.000700) 
  73   S  302    1357.000000    0.858723 (  0.005389) 
  73   S  303     309.300000    1.440591 (  0.027406) 
  73   S  304      87.730000    2.108533 (  0.103207) 
  73   S  305      28.560000    2.454153 (  0.278723) 
  73   S  306      10.210000    1.825915 (  0.448540) 
  73   S  307       3.838000    0.543758 (  0.278238) 
  73   S  308       0.746600    0.008838 (  0.015440) 
  73   S  309       0.224800   -0.000666 ( -0.002864) 

  74   S  310    9046.000000   -0.101145 ( -0.000153) 
  74   S  311    1357.000000   -0.192492 ( -0.001208) 
  74   S  312     309.300000   -0.314968 ( -0.005992) 
  74   S  313      87.730000   -0.501437 ( -0.024544) 
  74   S  314      28.560000   -0.593976 ( -0.067459) 
  74   S  315      10.210000   -0.643503 ( -0.158078) 
  74   S  316       3.838000   -0.238093 ( -0.121831) 
  74   S  317       0.746600    0.314268 (  0.549003) 
  74   S  318       0.224800    0.134678 (  0.578815) 

  75   S  319       0.224800    0.232679 (  1.000000) 

  76   P  320      13.550000    1.479258 (  0.039919) 
  76   P  321       2.917000    1.180072 (  0.217169) 
  76   P  322       0.797300    0.548036 (  0.510319) 
  76   P  323       0.218500    0.098423 (  0.462214) 

  77   P  324       0.218500    0.212939 (  1.000000) 

  78   D  325       0.817000    1.155575 (  1.000000) 

 C         

  79   S  326    6665.000000    0.363803 (  0.000692) 
  79   S  327    1000.000000    0.675392 (  0.005329) 
  79   S  328     228.000000    1.132301 (  0.027077) 
  79   S  329      64.710000    1.654004 (  0.101718) 
  79   S  330      21.060000    1.924978 (  0.274740) 
  79   S  331       7.495000    1.448149 (  0.448564) 
  79   S  332       2.797000    0.439427 (  0.285074) 
  79   S  333       0.521500    0.006650 (  0.015204) 
  79   S  334       0.159600   -0.000574 ( -0.003191) 

  80   S  335    6665.000000   -0.076756 ( -0.000146) 
  80   S  336    1000.000000   -0.146257 ( -0.001154) 
  80   S  337     228.000000   -0.239407 ( -0.005725) 
  80   S  338      64.710000   -0.379069 ( -0.023312) 
  80   S  339      21.060000   -0.448104 ( -0.063955) 
  80   S  340       7.495000   -0.484201 ( -0.149981) 
  80   S  341       2.797000   -0.196168 ( -0.127262) 
  80   S  342       0.521500    0.238162 (  0.544529) 
  80   S  343       0.159600    0.104468 (  0.580496) 

  81   S  344       0.159600    0.179964 (  1.000000) 

  82   P  345       9.439000    0.898722 (  0.038109) 
  82   P  346       2.002000    0.711071 (  0.209480) 
  82   P  347       0.545600    0.339917 (  0.508557) 
  82   P  348       0.151700    0.063270 (  0.468842) 

  83   P  349       0.151700    0.134950 (  1.000000) 

  84   D  350       0.550000    0.578155 (  1.000000) 

 N         

  85   S  351    9046.000000    0.462754 (  0.000700) 
  85   S  352    1357.000000    0.858723 (  0.005389) 
  85   S  353     309.300000    1.440591 (  0.027406) 
  85   S  354      87.730000    2.108533 (  0.103207) 
  85   S  355      28.560000    2.454153 (  0.278723) 
  85   S  356      10.210000    1.825915 (  0.448540) 
  85   S  357       3.838000    0.543758 (  0.278238) 
  85   S  358       0.746600    0.008838 (  0.015440) 
  85   S  359       0.224800   -0.000666 ( -0.002864) 

  86   S  360    9046.000000   -0.101145 ( -0.000153) 
  86   S  361    1357.000000   -0.192492 ( -0.001208) 
  86   S  362     309.300000   -0.314968 ( -0.005992) 
  86   S  363      87.730000   -0.501437 ( -0.024544) 
  86   S  364      28.560000   -0.593976 ( -0.067459) 
  86   S  365      10.210000   -0.643503 ( -0.158078) 
  86   S  366       3.838000   -0.238093 ( -0.121831) 
  86   S  367       0.746600    0.314268 (  0.549003) 
  86   S  368       0.224800    0.134678 (  0.578815) 

  87   S  369       0.224800    0.232679 (  1.000000) 

  88   P  370      13.550000    1.479258 (  0.039919) 
  88   P  371       2.917000    1.180072 (  0.217169) 
  88   P  372       0.797300    0.548036 (  0.510319) 
  88   P  373       0.218500    0.098423 (  0.462214) 

  89   P  374       0.218500    0.212939 (  1.000000) 

  90   D  375       0.817000    1.155575 (  1.000000) 

 C         

  91   S  376    6665.000000    0.363803 (  0.000692) 
  91   S  377    1000.000000    0.675392 (  0.005329) 
  91   S  378     228.000000    1.132301 (  0.027077) 
  91   S  379      64.710000    1.654004 (  0.101718) 
  91   S  380      21.060000    1.924978 (  0.274740) 
  91   S  381       7.495000    1.448149 (  0.448564) 
  91   S  382       2.797000    0.439427 (  0.285074) 
  91   S  383       0.521500    0.006650 (  0.015204) 
  91   S  384       0.159600   -0.000574 ( -0.003191) 

  92   S  385    6665.000000   -0.076756 ( -0.000146) 
  92   S  386    1000.000000   -0.146257 ( -0.001154) 
  92   S  387     228.000000   -0.239407 ( -0.005725) 
  92   S  388      64.710000   -0.379069 ( -0.023312) 
  92   S  389      21.060000   -0.448104 ( -0.063955) 
  92   S  390       7.495000   -0.484201 ( -0.149981) 
  92   S  391       2.797000   -0.196168 ( -0.127262) 
  92   S  392       0.521500    0.238162 (  0.544529) 
  92   S  393       0.159600    0.104468 (  0.580496) 

  93   S  394       0.159600    0.179964 (  1.000000) 

  94   P  395       9.439000    0.898722 (  0.038109) 
  94   P  396       2.002000    0.711071 (  0.209480) 
  94   P  397       0.545600    0.339917 (  0.508557) 
  94   P  398       0.151700    0.063270 (  0.468842) 

  95   P  399       0.151700    0.134950 (  1.000000) 

  96   D  400       0.550000    0.578155 (  1.000000) 

 C         

  97   S  401    6665.000000    0.363803 (  0.000692) 
  97   S  402    1000.000000    0.675392 (  0.005329) 
  97   S  403     228.000000    1.132301 (  0.027077) 
  97   S  404      64.710000    1.654004 (  0.101718) 
  97   S  405      21.060000    1.924978 (  0.274740) 
  97   S  406       7.495000    1.448149 (  0.448564) 
  97   S  407       2.797000    0.439427 (  0.285074) 
  97   S  408       0.521500    0.006650 (  0.015204) 
  97   S  409       0.159600   -0.000574 ( -0.003191) 

  98   S  410    6665.000000   -0.076756 ( -0.000146) 
  98   S  411    1000.000000   -0.146257 ( -0.001154) 
  98   S  412     228.000000   -0.239407 ( -0.005725) 
  98   S  413      64.710000   -0.379069 ( -0.023312) 
  98   S  414      21.060000   -0.448104 ( -0.063955) 
  98   S  415       7.495000   -0.484201 ( -0.149981) 
  98   S  416       2.797000   -0.196168 ( -0.127262) 
  98   S  417       0.521500    0.238162 (  0.544529) 
  98   S  418       0.159600    0.104468 (  0.580496) 

  99   S  419       0.159600    0.179964 (  1.000000) 

 100   P  420       9.439000    0.898722 (  0.038109) 
 100   P  421       2.002000    0.711071 (  0.209480) 
 100   P  422       0.545600    0.339917 (  0.508557) 
 100   P  423       0.151700    0.063270 (  0.468842) 

 101   P  424       0.151700    0.134950 (  1.000000) 

 102   D  425       0.550000    0.578155 (  1.000000) 

 C         

 103   S  426    6665.000000    0.363803 (  0.000692) 
 103   S  427    1000.000000    0.675392 (  0.005329) 
 103   S  428     228.000000    1.132301 (  0.027077) 
 103   S  429      64.710000    1.654004 (  0.101718) 
 103   S  430      21.060000    1.924978 (  0.274740) 
 103   S  431       7.495000    1.448149 (  0.448564) 
 103   S  432       2.797000    0.439427 (  0.285074) 
 103   S  433       0.521500    0.006650 (  0.015204) 
 103   S  434       0.159600   -0.000574 ( -0.003191) 

 104   S  435    6665.000000   -0.076756 ( -0.000146) 
 104   S  436    1000.000000   -0.146257 ( -0.001154) 
 104   S  437     228.000000   -0.239407 ( -0.005725) 
 104   S  438      64.710000   -0.379069 ( -0.023312) 
 104   S  439      21.060000   -0.448104 ( -0.063955) 
 104   S  440       7.495000   -0.484201 ( -0.149981) 
 104   S  441       2.797000   -0.196168 ( -0.127262) 
 104   S  442       0.521500    0.238162 (  0.544529) 
 104   S  443       0.159600    0.104468 (  0.580496) 

 105   S  444       0.159600    0.179964 (  1.000000) 

 106   P  445       9.439000    0.898722 (  0.038109) 
 106   P  446       2.002000    0.711071 (  0.209480) 
 106   P  447       0.545600    0.339917 (  0.508557) 
 106   P  448       0.151700    0.063270 (  0.468842) 

 107   P  449       0.151700    0.134950 (  1.000000) 

 108   D  450       0.550000    0.578155 (  1.000000) 

 O         

 109   S  451   11720.000000    0.569986 (  0.000710) 
 109   S  452    1759.000000    1.058881 (  0.005470) 
 109   S  453     400.800000    1.777168 (  0.027837) 
 109   S  454     113.700000    2.600710 (  0.104800) 
 109   S  455      37.030000    3.028357 (  0.283062) 
 109   S  456      13.270000    2.223504 (  0.448719) 
 109   S  457       5.025000    0.648119 (  0.270952) 
 109   S  458       1.013000    0.011124 (  0.015458) 
 109   S  459       0.302300   -0.000751 ( -0.002585) 

 110   S  460   11720.000000   -0.128448 ( -0.000160) 
 110   S  461    1759.000000   -0.244491 ( -0.001263) 
 110   S  462     400.800000   -0.400097 ( -0.006267) 
 110   S  463     113.700000   -0.638166 ( -0.025716) 
 110   S  464      37.030000   -0.758785 ( -0.070924) 
 110   S  465      13.270000   -0.819649 ( -0.165411) 
 110   S  466       5.025000   -0.279757 ( -0.116955) 
 110   S  467       1.013000    0.401106 (  0.557368) 
 110   S  468       0.302300    0.166422 (  0.572759) 

 111   S  469       0.302300    0.290562 (  1.000000) 

 112   P  470      17.700000    2.226162 (  0.043018) 
 112   P  471       3.854000    1.761976 (  0.228913) 
 112   P  472       1.046000    0.767079 (  0.508728) 
 112   P  473       0.275300    0.130905 (  0.460531) 

 113   P  474       0.275300    0.284248 (  1.000000) 

 114   D  475       1.185000    2.215218 (  1.000000) 

 H         

 115   S  476      13.010000    0.096107 (  0.019685) 
 115   S  477       1.962000    0.163020 (  0.137977) 
 115   S  478       0.444600    0.185545 (  0.478148) 
 115   S  479       0.122000    0.073744 (  0.501240) 

 116   S  480       0.122000    0.147123 (  1.000000) 

 117   P  481       0.727000    0.956881 (  1.000000) 

 H         

 118   S  482      13.010000    0.096107 (  0.019685) 
 118   S  483       1.962000    0.163020 (  0.137977) 
 118   S  484       0.444600    0.185545 (  0.478148) 
 118   S  485       0.122000    0.073744 (  0.501240) 

 119   S  486       0.122000    0.147123 (  1.000000) 

 120   P  487       0.727000    0.956881 (  1.000000) 

 H         

 121   S  488      13.010000    0.096107 (  0.019685) 
 121   S  489       1.962000    0.163020 (  0.137977) 
 121   S  490       0.444600    0.185545 (  0.478148) 
 121   S  491       0.122000    0.073744 (  0.501240) 

 122   S  492       0.122000    0.147123 (  1.000000) 

 123   P  493       0.727000    0.956881 (  1.000000) 

 H         

 124   S  494      13.010000    0.096107 (  0.019685) 
 124   S  495       1.962000    0.163020 (  0.137977) 
 124   S  496       0.444600    0.185545 (  0.478148) 
 124   S  497       0.122000    0.073744 (  0.501240) 

 125   S  498       0.122000    0.147123 (  1.000000) 

 126   P  499       0.727000    0.956881 (  1.000000) 

 H         

 127   S  500      13.010000    0.096107 (  0.019685) 
 127   S  501       1.962000    0.163020 (  0.137977) 
 127   S  502       0.444600    0.185545 (  0.478148) 
 127   S  503       0.122000    0.073744 (  0.501240) 

 128   S  504       0.122000    0.147123 (  1.000000) 

 129   P  505       0.727000    0.956881 (  1.000000) 

 H         

 130   S  506      13.010000    0.096107 (  0.019685) 
 130   S  507       1.962000    0.163020 (  0.137977) 
 130   S  508       0.444600    0.185545 (  0.478148) 
 130   S  509       0.122000    0.073744 (  0.501240) 

 131   S  510       0.122000    0.147123 (  1.000000) 

 132   P  511       0.727000    0.956881 (  1.000000) 

 H         

 133   S  512      13.010000    0.096107 (  0.019685) 
 133   S  513       1.962000    0.163020 (  0.137977) 
 133   S  514       0.444600    0.185545 (  0.478148) 
 133   S  515       0.122000    0.073744 (  0.501240) 

 134   S  516       0.122000    0.147123 (  1.000000) 

 135   P  517       0.727000    0.956881 (  1.000000) 

 H         

 136   S  518      13.010000    0.096107 (  0.019685) 
 136   S  519       1.962000    0.163020 (  0.137977) 
 136   S  520       0.444600    0.185545 (  0.478148) 
 136   S  521       0.122000    0.073744 (  0.501240) 

 137   S  522       0.122000    0.147123 (  1.000000) 

 138   P  523       0.727000    0.956881 (  1.000000) 

 H         

 139   S  524      13.010000    0.096107 (  0.019685) 
 139   S  525       1.962000    0.163020 (  0.137977) 
 139   S  526       0.444600    0.185545 (  0.478148) 
 139   S  527       0.122000    0.073744 (  0.501240) 

 140   S  528       0.122000    0.147123 (  1.000000) 

 141   P  529       0.727000    0.956881 (  1.000000) 

 H         

 142   S  530      13.010000    0.096107 (  0.019685) 
 142   S  531       1.962000    0.163020 (  0.137977) 
 142   S  532       0.444600    0.185545 (  0.478148) 
 142   S  533       0.122000    0.073744 (  0.501240) 

 143   S  534       0.122000    0.147123 (  1.000000) 

 144   P  535       0.727000    0.956881 (  1.000000) 

 H         

 145   S  536      13.010000    0.096107 (  0.019685) 
 145   S  537       1.962000    0.163020 (  0.137977) 
 145   S  538       0.444600    0.185545 (  0.478148) 
 145   S  539       0.122000    0.073744 (  0.501240) 

 146   S  540       0.122000    0.147123 (  1.000000) 

 147   P  541       0.727000    0.956881 (  1.000000) 

>The basis set above is taken from your output.
>The dump of the same section in my outputs is different:

>

 *** WARNING! ATOM   1 SHELL    1 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM   1 SHELL    2 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM   1 SHELL    4 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM   2 SHELL    7 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM   2 SHELL    8 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM   2 SHELL   10 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM   3 SHELL   13 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM   3 SHELL   14 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM   3 SHELL   16 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM   4 SHELL   19 TYPE S HAS NORMALIZATION   0.99945345
 *** WARNING! ATOM   4 SHELL   20 TYPE S HAS NORMALIZATION   1.99339932
 *** WARNING! ATOM   4 SHELL   22 TYPE P HAS NORMALIZATION   1.47563007
 *** WARNING! ATOM   5 SHELL   25 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM   5 SHELL   26 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM   5 SHELL   28 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM   6 SHELL   31 TYPE S HAS NORMALIZATION   0.99945345
 *** WARNING! ATOM   6 SHELL   32 TYPE S HAS NORMALIZATION   1.99339932
 *** WARNING! ATOM   6 SHELL   34 TYPE P HAS NORMALIZATION   1.47563007
 *** WARNING! ATOM   7 SHELL   37 TYPE S HAS NORMALIZATION   0.99945345
 *** WARNING! ATOM   7 SHELL   38 TYPE S HAS NORMALIZATION   1.99339932
 *** WARNING! ATOM   7 SHELL   40 TYPE P HAS NORMALIZATION   1.47563007
 *** WARNING! ATOM   8 SHELL   43 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM   8 SHELL   44 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM   8 SHELL   46 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM   9 SHELL   49 TYPE S HAS NORMALIZATION   0.99945345
 *** WARNING! ATOM   9 SHELL   50 TYPE S HAS NORMALIZATION   1.99339932
 *** WARNING! ATOM   9 SHELL   52 TYPE P HAS NORMALIZATION   1.47563007
 *** WARNING! ATOM  10 SHELL   55 TYPE S HAS NORMALIZATION   0.99945345
 *** WARNING! ATOM  10 SHELL   56 TYPE S HAS NORMALIZATION   1.99339932
 *** WARNING! ATOM  10 SHELL   58 TYPE P HAS NORMALIZATION   1.47563007
 *** WARNING! ATOM  11 SHELL   61 TYPE S HAS NORMALIZATION   0.99950133
 *** WARNING! ATOM  11 SHELL   62 TYPE S HAS NORMALIZATION   1.96527132
 *** WARNING! ATOM  11 SHELL   64 TYPE P HAS NORMALIZATION   1.45704510
 *** WARNING! ATOM  12 SHELL   67 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM  12 SHELL   68 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM  12 SHELL   70 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM  13 SHELL   73 TYPE S HAS NORMALIZATION   0.99945345
 *** WARNING! ATOM  13 SHELL   74 TYPE S HAS NORMALIZATION   1.99339932
 *** WARNING! ATOM  13 SHELL   76 TYPE P HAS NORMALIZATION   1.47563007
 *** WARNING! ATOM  14 SHELL   79 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM  14 SHELL   80 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM  14 SHELL   82 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM  15 SHELL   85 TYPE S HAS NORMALIZATION   0.99945345
 *** WARNING! ATOM  15 SHELL   86 TYPE S HAS NORMALIZATION   1.99339932
 *** WARNING! ATOM  15 SHELL   88 TYPE P HAS NORMALIZATION   1.47563007
 *** WARNING! ATOM  16 SHELL   91 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM  16 SHELL   92 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM  16 SHELL   94 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM  17 SHELL   97 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM  17 SHELL   98 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM  17 SHELL  100 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM  18 SHELL  103 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM  18 SHELL  104 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM  18 SHELL  106 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM  19 SHELL  109 TYPE S HAS NORMALIZATION   0.99950133
 *** WARNING! ATOM  19 SHELL  110 TYPE S HAS NORMALIZATION   1.96527132
 *** WARNING! ATOM  19 SHELL  112 TYPE P HAS NORMALIZATION   1.45704510
 *** WARNING! ATOM  20 SHELL  115 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  21 SHELL  118 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  22 SHELL  121 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  23 SHELL  124 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  24 SHELL  127 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  25 SHELL  130 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  26 SHELL  133 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  27 SHELL  136 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  28 SHELL  139 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  29 SHELL  142 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  30 SHELL  145 TYPE S HAS NORMALIZATION   1.70173870


     ATOMIC BASIS SET
     ----------------
 THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
 THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY

 SHELL TYPE PRIM    EXPONENT          CONTRACTION COEFFICIENTS

 C         

   1   S    1    6665.000000    0.363584 (  0.000692) 
   1   S    2    1000.000000    0.674986 (  0.005329) 
   1   S    3     228.000000    1.131620 (  0.027077) 
   1   S    4      64.710000    1.653009 (  0.101718) 
   1   S    5      21.060000    1.923821 (  0.274740) 
   1   S    6       7.495000    1.447278 (  0.448564) 
   1   S    7       2.797000    0.439163 (  0.285074) 
   1   S    8       0.521500    0.006646 (  0.015204) 

   2   S    9    6665.000000   -0.154180 ( -0.000146) 
   2   S   10    1000.000000   -0.293785 ( -0.001154) 
   2   S   11     228.000000   -0.480896 ( -0.005725) 
   2   S   12      64.710000   -0.761434 ( -0.023312) 
   2   S   13      21.060000   -0.900104 ( -0.063955) 
   2   S   14       7.495000   -0.972611 ( -0.149981) 
   2   S   15       2.797000   -0.394042 ( -0.127262) 
   2   S   16       0.521500    0.478394 (  0.544529) 

   3   S   17       0.159600    0.179964 (  1.000000) 

   4   P   18       9.439000    1.343737 (  0.038109) 
   4   P   19       2.002000    1.063168 (  0.209480) 
   4   P   20       0.545600    0.508232 (  0.508557) 

   5   P   21       0.151700    0.134950 (  1.000000) 

   6   D   22       0.550000    0.578155 (  1.000000) 

 C         

   7   S   23    6665.000000    0.363584 (  0.000692) 
   7   S   24    1000.000000    0.674986 (  0.005329) 
   7   S   25     228.000000    1.131620 (  0.027077) 
   7   S   26      64.710000    1.653009 (  0.101718) 
   7   S   27      21.060000    1.923821 (  0.274740) 
   7   S   28       7.495000    1.447278 (  0.448564) 
   7   S   29       2.797000    0.439163 (  0.285074) 
   7   S   30       0.521500    0.006646 (  0.015204) 

   8   S   31    6665.000000   -0.154180 ( -0.000146) 
   8   S   32    1000.000000   -0.293785 ( -0.001154) 
   8   S   33     228.000000   -0.480896 ( -0.005725) 
   8   S   34      64.710000   -0.761434 ( -0.023312) 
   8   S   35      21.060000   -0.900104 ( -0.063955) 
   8   S   36       7.495000   -0.972611 ( -0.149981) 
   8   S   37       2.797000   -0.394042 ( -0.127262) 
   8   S   38       0.521500    0.478394 (  0.544529) 

   9   S   39       0.159600    0.179964 (  1.000000) 

  10   P   40       9.439000    1.343737 (  0.038109) 
  10   P   41       2.002000    1.063168 (  0.209480) 
  10   P   42       0.545600    0.508232 (  0.508557) 

  11   P   43       0.151700    0.134950 (  1.000000) 

  12   D   44       0.550000    0.578155 (  1.000000) 

 C         

  13   S   45    6665.000000    0.363584 (  0.000692) 
  13   S   46    1000.000000    0.674986 (  0.005329) 
  13   S   47     228.000000    1.131620 (  0.027077) 
  13   S   48      64.710000    1.653009 (  0.101718) 
  13   S   49      21.060000    1.923821 (  0.274740) 
  13   S   50       7.495000    1.447278 (  0.448564) 
  13   S   51       2.797000    0.439163 (  0.285074) 
  13   S   52       0.521500    0.006646 (  0.015204) 

  14   S   53    6665.000000   -0.154180 ( -0.000146) 
  14   S   54    1000.000000   -0.293785 ( -0.001154) 
  14   S   55     228.000000   -0.480896 ( -0.005725) 
  14   S   56      64.710000   -0.761434 ( -0.023312) 
  14   S   57      21.060000   -0.900104 ( -0.063955) 
  14   S   58       7.495000   -0.972611 ( -0.149981) 
  14   S   59       2.797000   -0.394042 ( -0.127262) 
  14   S   60       0.521500    0.478394 (  0.544529) 

  15   S   61       0.159600    0.179964 (  1.000000) 

  16   P   62       9.439000    1.343737 (  0.038109) 
  16   P   63       2.002000    1.063168 (  0.209480) 
  16   P   64       0.545600    0.508232 (  0.508557) 

  17   P   65       0.151700    0.134950 (  1.000000) 

  18   D   66       0.550000    0.578155 (  1.000000) 

 N         

  19   S   67    9046.000000    0.462501 (  0.000700) 
  19   S   68    1357.000000    0.858254 (  0.005389) 
  19   S   69     309.300000    1.439804 (  0.027406) 
  19   S   70      87.730000    2.107380 (  0.103207) 
  19   S   71      28.560000    2.452811 (  0.278723) 
  19   S   72      10.210000    1.824917 (  0.448540) 
  19   S   73       3.838000    0.543460 (  0.278238) 
  19   S   74       0.746600    0.008834 (  0.015440) 

  20   S   75    9046.000000   -0.201622 ( -0.000153) 
  20   S   76    1357.000000   -0.383713 ( -0.001208) 
  20   S   77     309.300000   -0.627858 ( -0.005992) 
  20   S   78      87.730000   -0.999565 ( -0.024544) 
  20   S   79      28.560000   -1.184031 ( -0.067459) 
  20   S   80      10.210000   -1.282759 ( -0.158078) 
  20   S   81       3.838000   -0.474614 ( -0.121831) 
  20   S   82       0.746600    0.626463 (  0.549003) 

  21   S   83       0.224800    0.232679 (  1.000000) 

  22   P   84      13.550000    2.182837 (  0.039919) 
  22   P   85       2.917000    1.741350 (  0.217169) 
  22   P   86       0.797300    0.808698 (  0.510319) 

  23   P   87       0.218500    0.212939 (  1.000000) 

  24   D   88       0.817000    1.155575 (  1.000000) 

 C         

  25   S   89    6665.000000    0.363584 (  0.000692) 
  25   S   90    1000.000000    0.674986 (  0.005329) 
  25   S   91     228.000000    1.131620 (  0.027077) 
  25   S   92      64.710000    1.653009 (  0.101718) 
  25   S   93      21.060000    1.923821 (  0.274740) 
  25   S   94       7.495000    1.447278 (  0.448564) 
  25   S   95       2.797000    0.439163 (  0.285074) 
  25   S   96       0.521500    0.006646 (  0.015204) 

  26   S   97    6665.000000   -0.154180 ( -0.000146) 
  26   S   98    1000.000000   -0.293785 ( -0.001154) 
  26   S   99     228.000000   -0.480896 ( -0.005725) 
  26   S  100      64.710000   -0.761434 ( -0.023312) 
  26   S  101      21.060000   -0.900104 ( -0.063955) 
  26   S  102       7.495000   -0.972611 ( -0.149981) 
  26   S  103       2.797000   -0.394042 ( -0.127262) 
  26   S  104       0.521500    0.478394 (  0.544529) 

  27   S  105       0.159600    0.179964 (  1.000000) 

  28   P  106       9.439000    1.343737 (  0.038109) 
  28   P  107       2.002000    1.063168 (  0.209480) 
  28   P  108       0.545600    0.508232 (  0.508557) 

  29   P  109       0.151700    0.134950 (  1.000000) 

  30   D  110       0.550000    0.578155 (  1.000000) 

 N         

  31   S  111    9046.000000    0.462501 (  0.000700) 
  31   S  112    1357.000000    0.858254 (  0.005389) 
  31   S  113     309.300000    1.439804 (  0.027406) 
  31   S  114      87.730000    2.107380 (  0.103207) 
  31   S  115      28.560000    2.452811 (  0.278723) 
  31   S  116      10.210000    1.824917 (  0.448540) 
  31   S  117       3.838000    0.543460 (  0.278238) 
  31   S  118       0.746600    0.008834 (  0.015440) 

  32   S  119    9046.000000   -0.201622 ( -0.000153) 
  32   S  120    1357.000000   -0.383713 ( -0.001208) 
  32   S  121     309.300000   -0.627858 ( -0.005992) 
  32   S  122      87.730000   -0.999565 ( -0.024544) 
  32   S  123      28.560000   -1.184031 ( -0.067459) 
  32   S  124      10.210000   -1.282759 ( -0.158078) 
  32   S  125       3.838000   -0.474614 ( -0.121831) 
  32   S  126       0.746600    0.626463 (  0.549003) 

  33   S  127       0.224800    0.232679 (  1.000000) 

  34   P  128      13.550000    2.182837 (  0.039919) 
  34   P  129       2.917000    1.741350 (  0.217169) 
  34   P  130       0.797300    0.808698 (  0.510319) 

  35   P  131       0.218500    0.212939 (  1.000000) 

  36   D  132       0.817000    1.155575 (  1.000000) 

 N         

  37   S  133    9046.000000    0.462501 (  0.000700) 
  37   S  134    1357.000000    0.858254 (  0.005389) 
  37   S  135     309.300000    1.439804 (  0.027406) 
  37   S  136      87.730000    2.107380 (  0.103207) 
  37   S  137      28.560000    2.452811 (  0.278723) 
  37   S  138      10.210000    1.824917 (  0.448540) 
  37   S  139       3.838000    0.543460 (  0.278238) 
  37   S  140       0.746600    0.008834 (  0.015440) 

  38   S  141    9046.000000   -0.201622 ( -0.000153) 
  38   S  142    1357.000000   -0.383713 ( -0.001208) 
  38   S  143     309.300000   -0.627858 ( -0.005992) 
  38   S  144      87.730000   -0.999565 ( -0.024544) 
  38   S  145      28.560000   -1.184031 ( -0.067459) 
  38   S  146      10.210000   -1.282759 ( -0.158078) 
  38   S  147       3.838000   -0.474614 ( -0.121831) 
  38   S  148       0.746600    0.626463 (  0.549003) 

  39   S  149       0.224800    0.232679 (  1.000000) 

  40   P  150      13.550000    2.182837 (  0.039919) 
  40   P  151       2.917000    1.741350 (  0.217169) 
  40   P  152       0.797300    0.808698 (  0.510319) 

  41   P  153       0.218500    0.212939 (  1.000000) 

  42   D  154       0.817000    1.155575 (  1.000000) 

 C         

  43   S  155    6665.000000    0.363584 (  0.000692) 
  43   S  156    1000.000000    0.674986 (  0.005329) 
  43   S  157     228.000000    1.131620 (  0.027077) 
  43   S  158      64.710000    1.653009 (  0.101718) 
  43   S  159      21.060000    1.923821 (  0.274740) 
  43   S  160       7.495000    1.447278 (  0.448564) 
  43   S  161       2.797000    0.439163 (  0.285074) 
  43   S  162       0.521500    0.006646 (  0.015204) 

  44   S  163    6665.000000   -0.154180 ( -0.000146) 
  44   S  164    1000.000000   -0.293785 ( -0.001154) 
  44   S  165     228.000000   -0.480896 ( -0.005725) 
  44   S  166      64.710000   -0.761434 ( -0.023312) 
  44   S  167      21.060000   -0.900104 ( -0.063955) 
  44   S  168       7.495000   -0.972611 ( -0.149981) 
  44   S  169       2.797000   -0.394042 ( -0.127262) 
  44   S  170       0.521500    0.478394 (  0.544529) 

  45   S  171       0.159600    0.179964 (  1.000000) 

  46   P  172       9.439000    1.343737 (  0.038109) 
  46   P  173       2.002000    1.063168 (  0.209480) 
  46   P  174       0.545600    0.508232 (  0.508557) 

  47   P  175       0.151700    0.134950 (  1.000000) 

  48   D  176       0.550000    0.578155 (  1.000000) 

 N         

  49   S  177    9046.000000    0.462501 (  0.000700) 
  49   S  178    1357.000000    0.858254 (  0.005389) 
  49   S  179     309.300000    1.439804 (  0.027406) 
  49   S  180      87.730000    2.107380 (  0.103207) 
  49   S  181      28.560000    2.452811 (  0.278723) 
  49   S  182      10.210000    1.824917 (  0.448540) 
  49   S  183       3.838000    0.543460 (  0.278238) 
  49   S  184       0.746600    0.008834 (  0.015440) 

  50   S  185    9046.000000   -0.201622 ( -0.000153) 
  50   S  186    1357.000000   -0.383713 ( -0.001208) 
  50   S  187     309.300000   -0.627858 ( -0.005992) 
  50   S  188      87.730000   -0.999565 ( -0.024544) 
  50   S  189      28.560000   -1.184031 ( -0.067459) 
  50   S  190      10.210000   -1.282759 ( -0.158078) 
  50   S  191       3.838000   -0.474614 ( -0.121831) 
  50   S  192       0.746600    0.626463 (  0.549003) 

  51   S  193       0.224800    0.232679 (  1.000000) 

  52   P  194      13.550000    2.182837 (  0.039919) 
  52   P  195       2.917000    1.741350 (  0.217169) 
  52   P  196       0.797300    0.808698 (  0.510319) 

  53   P  197       0.218500    0.212939 (  1.000000) 

  54   D  198       0.817000    1.155575 (  1.000000) 

 N         

  55   S  199    9046.000000    0.462501 (  0.000700) 
  55   S  200    1357.000000    0.858254 (  0.005389) 
  55   S  201     309.300000    1.439804 (  0.027406) 
  55   S  202      87.730000    2.107380 (  0.103207) 
  55   S  203      28.560000    2.452811 (  0.278723) 
  55   S  204      10.210000    1.824917 (  0.448540) 
  55   S  205       3.838000    0.543460 (  0.278238) 
  55   S  206       0.746600    0.008834 (  0.015440) 

  56   S  207    9046.000000   -0.201622 ( -0.000153) 
  56   S  208    1357.000000   -0.383713 ( -0.001208) 
  56   S  209     309.300000   -0.627858 ( -0.005992) 
  56   S  210      87.730000   -0.999565 ( -0.024544) 
  56   S  211      28.560000   -1.184031 ( -0.067459) 
  56   S  212      10.210000   -1.282759 ( -0.158078) 
  56   S  213       3.838000   -0.474614 ( -0.121831) 
  56   S  214       0.746600    0.626463 (  0.549003) 

  57   S  215       0.224800    0.232679 (  1.000000) 

  58   P  216      13.550000    2.182837 (  0.039919) 
  58   P  217       2.917000    1.741350 (  0.217169) 
  58   P  218       0.797300    0.808698 (  0.510319) 

  59   P  219       0.218500    0.212939 (  1.000000) 

  60   D  220       0.817000    1.155575 (  1.000000) 

 O         

  61   S  221   11720.000000    0.569702 (  0.000710) 
  61   S  222    1759.000000    1.058352 (  0.005470) 
  61   S  223     400.800000    1.776281 (  0.027837) 
  61   S  224     113.700000    2.599412 (  0.104800) 
  61   S  225      37.030000    3.026846 (  0.283062) 
  61   S  226      13.270000    2.222394 (  0.448719) 
  61   S  227       5.025000    0.647795 (  0.270952) 
  61   S  228       1.013000    0.011119 (  0.015458) 

  62   S  229   11720.000000   -0.252434 ( -0.000160) 
  62   S  230    1759.000000   -0.480491 ( -0.001263) 
  62   S  231     400.800000   -0.786300 ( -0.006267) 
  62   S  232     113.700000   -1.254170 ( -0.025716) 
  62   S  233      37.030000   -1.491218 ( -0.070924) 
  62   S  234      13.270000   -1.610832 ( -0.165411) 
  62   S  235       5.025000   -0.549798 ( -0.116955) 
  62   S  236       1.013000    0.788282 (  0.557368) 

  63   S  237       0.302300    0.290562 (  1.000000) 

  64   P  238      17.700000    3.243619 (  0.043018) 
  64   P  239       3.854000    2.567280 (  0.228913) 
  64   P  240       1.046000    1.117669 (  0.508728) 

  65   P  241       0.275300    0.284248 (  1.000000) 

  66   D  242       1.185000    2.215218 (  1.000000) 

 C         

  67   S  243    6665.000000    0.363584 (  0.000692) 
  67   S  244    1000.000000    0.674986 (  0.005329) 
  67   S  245     228.000000    1.131620 (  0.027077) 
  67   S  246      64.710000    1.653009 (  0.101718) 
  67   S  247      21.060000    1.923821 (  0.274740) 
  67   S  248       7.495000    1.447278 (  0.448564) 
  67   S  249       2.797000    0.439163 (  0.285074) 
  67   S  250       0.521500    0.006646 (  0.015204) 

  68   S  251    6665.000000   -0.154180 ( -0.000146) 
  68   S  252    1000.000000   -0.293785 ( -0.001154) 
  68   S  253     228.000000   -0.480896 ( -0.005725) 
  68   S  254      64.710000   -0.761434 ( -0.023312) 
  68   S  255      21.060000   -0.900104 ( -0.063955) 
  68   S  256       7.495000   -0.972611 ( -0.149981) 
  68   S  257       2.797000   -0.394042 ( -0.127262) 
  68   S  258       0.521500    0.478394 (  0.544529) 

  69   S  259       0.159600    0.179964 (  1.000000) 

  70   P  260       9.439000    1.343737 (  0.038109) 
  70   P  261       2.002000    1.063168 (  0.209480) 
  70   P  262       0.545600    0.508232 (  0.508557) 

  71   P  263       0.151700    0.134950 (  1.000000) 

  72   D  264       0.550000    0.578155 (  1.000000) 

 N         

  73   S  265    9046.000000    0.462501 (  0.000700) 
  73   S  266    1357.000000    0.858254 (  0.005389) 
  73   S  267     309.300000    1.439804 (  0.027406) 
  73   S  268      87.730000    2.107380 (  0.103207) 
  73   S  269      28.560000    2.452811 (  0.278723) 
  73   S  270      10.210000    1.824917 (  0.448540) 
  73   S  271       3.838000    0.543460 (  0.278238) 
  73   S  272       0.746600    0.008834 (  0.015440) 

  74   S  273    9046.000000   -0.201622 ( -0.000153) 
  74   S  274    1357.000000   -0.383713 ( -0.001208) 
  74   S  275     309.300000   -0.627858 ( -0.005992) 
  74   S  276      87.730000   -0.999565 ( -0.024544) 
  74   S  277      28.560000   -1.184031 ( -0.067459) 
  74   S  278      10.210000   -1.282759 ( -0.158078) 
  74   S  279       3.838000   -0.474614 ( -0.121831) 
  74   S  280       0.746600    0.626463 (  0.549003) 

  75   S  281       0.224800    0.232679 (  1.000000) 

  76   P  282      13.550000    2.182837 (  0.039919) 
  76   P  283       2.917000    1.741350 (  0.217169) 
  76   P  284       0.797300    0.808698 (  0.510319) 

  77   P  285       0.218500    0.212939 (  1.000000) 

  78   D  286       0.817000    1.155575 (  1.000000) 

 C         

  79   S  287    6665.000000    0.363584 (  0.000692) 
  79   S  288    1000.000000    0.674986 (  0.005329) 
  79   S  289     228.000000    1.131620 (  0.027077) 
  79   S  290      64.710000    1.653009 (  0.101718) 
  79   S  291      21.060000    1.923821 (  0.274740) 
  79   S  292       7.495000    1.447278 (  0.448564) 
  79   S  293       2.797000    0.439163 (  0.285074) 
  79   S  294       0.521500    0.006646 (  0.015204) 

  80   S  295    6665.000000   -0.154180 ( -0.000146) 
  80   S  296    1000.000000   -0.293785 ( -0.001154) 
  80   S  297     228.000000   -0.480896 ( -0.005725) 
  80   S  298      64.710000   -0.761434 ( -0.023312) 
  80   S  299      21.060000   -0.900104 ( -0.063955) 
  80   S  300       7.495000   -0.972611 ( -0.149981) 
  80   S  301       2.797000   -0.394042 ( -0.127262) 
  80   S  302       0.521500    0.478394 (  0.544529) 

  81   S  303       0.159600    0.179964 (  1.000000) 

  82   P  304       9.439000    1.343737 (  0.038109) 
  82   P  305       2.002000    1.063168 (  0.209480) 
  82   P  306       0.545600    0.508232 (  0.508557) 

  83   P  307       0.151700    0.134950 (  1.000000) 

  84   D  308       0.550000    0.578155 (  1.000000) 

 N         

  85   S  309    9046.000000    0.462501 (  0.000700) 
  85   S  310    1357.000000    0.858254 (  0.005389) 
  85   S  311     309.300000    1.439804 (  0.027406) 
  85   S  312      87.730000    2.107380 (  0.103207) 
  85   S  313      28.560000    2.452811 (  0.278723) 
  85   S  314      10.210000    1.824917 (  0.448540) 
  85   S  315       3.838000    0.543460 (  0.278238) 
  85   S  316       0.746600    0.008834 (  0.015440) 

  86   S  317    9046.000000   -0.201622 ( -0.000153) 
  86   S  318    1357.000000   -0.383713 ( -0.001208) 
  86   S  319     309.300000   -0.627858 ( -0.005992) 
  86   S  320      87.730000   -0.999565 ( -0.024544) 
  86   S  321      28.560000   -1.184031 ( -0.067459) 
  86   S  322      10.210000   -1.282759 ( -0.158078) 
  86   S  323       3.838000   -0.474614 ( -0.121831) 
  86   S  324       0.746600    0.626463 (  0.549003) 

  87   S  325       0.224800    0.232679 (  1.000000) 

  88   P  326      13.550000    2.182837 (  0.039919) 
  88   P  327       2.917000    1.741350 (  0.217169) 
  88   P  328       0.797300    0.808698 (  0.510319) 

  89   P  329       0.218500    0.212939 (  1.000000) 

  90   D  330       0.817000    1.155575 (  1.000000) 

 C         

  91   S  331    6665.000000    0.363584 (  0.000692) 
  91   S  332    1000.000000    0.674986 (  0.005329) 
  91   S  333     228.000000    1.131620 (  0.027077) 
  91   S  334      64.710000    1.653009 (  0.101718) 
  91   S  335      21.060000    1.923821 (  0.274740) 
  91   S  336       7.495000    1.447278 (  0.448564) 
  91   S  337       2.797000    0.439163 (  0.285074) 
  91   S  338       0.521500    0.006646 (  0.015204) 

  92   S  339    6665.000000   -0.154180 ( -0.000146) 
  92   S  340    1000.000000   -0.293785 ( -0.001154) 
  92   S  341     228.000000   -0.480896 ( -0.005725) 
  92   S  342      64.710000   -0.761434 ( -0.023312) 
  92   S  343      21.060000   -0.900104 ( -0.063955) 
  92   S  344       7.495000   -0.972611 ( -0.149981) 
  92   S  345       2.797000   -0.394042 ( -0.127262) 
  92   S  346       0.521500    0.478394 (  0.544529) 

  93   S  347       0.159600    0.179964 (  1.000000) 

  94   P  348       9.439000    1.343737 (  0.038109) 
  94   P  349       2.002000    1.063168 (  0.209480) 
  94   P  350       0.545600    0.508232 (  0.508557) 

  95   P  351       0.151700    0.134950 (  1.000000) 

  96   D  352       0.550000    0.578155 (  1.000000) 

 C         

  97   S  353    6665.000000    0.363584 (  0.000692) 
  97   S  354    1000.000000    0.674986 (  0.005329) 
  97   S  355     228.000000    1.131620 (  0.027077) 
  97   S  356      64.710000    1.653009 (  0.101718) 
  97   S  357      21.060000    1.923821 (  0.274740) 
  97   S  358       7.495000    1.447278 (  0.448564) 
  97   S  359       2.797000    0.439163 (  0.285074) 
  97   S  360       0.521500    0.006646 (  0.015204) 

  98   S  361    6665.000000   -0.154180 ( -0.000146) 
  98   S  362    1000.000000   -0.293785 ( -0.001154) 
  98   S  363     228.000000   -0.480896 ( -0.005725) 
  98   S  364      64.710000   -0.761434 ( -0.023312) 
  98   S  365      21.060000   -0.900104 ( -0.063955) 
  98   S  366       7.495000   -0.972611 ( -0.149981) 
  98   S  367       2.797000   -0.394042 ( -0.127262) 
  98   S  368       0.521500    0.478394 (  0.544529) 

  99   S  369       0.159600    0.179964 (  1.000000) 

 100   P  370       9.439000    1.343737 (  0.038109) 
 100   P  371       2.002000    1.063168 (  0.209480) 
 100   P  372       0.545600    0.508232 (  0.508557) 

 101   P  373       0.151700    0.134950 (  1.000000) 

 102   D  374       0.550000    0.578155 (  1.000000) 

 C         

 103   S  375    6665.000000    0.363584 (  0.000692) 
 103   S  376    1000.000000    0.674986 (  0.005329) 
 103   S  377     228.000000    1.131620 (  0.027077) 
 103   S  378      64.710000    1.653009 (  0.101718) 
 103   S  379      21.060000    1.923821 (  0.274740) 
 103   S  380       7.495000    1.447278 (  0.448564) 
 103   S  381       2.797000    0.439163 (  0.285074) 
 103   S  382       0.521500    0.006646 (  0.015204) 

 104   S  383    6665.000000   -0.154180 ( -0.000146) 
 104   S  384    1000.000000   -0.293785 ( -0.001154) 
 104   S  385     228.000000   -0.480896 ( -0.005725) 
 104   S  386      64.710000   -0.761434 ( -0.023312) 
 104   S  387      21.060000   -0.900104 ( -0.063955) 
 104   S  388       7.495000   -0.972611 ( -0.149981) 
 104   S  389       2.797000   -0.394042 ( -0.127262) 
 104   S  390       0.521500    0.478394 (  0.544529) 

 105   S  391       0.159600    0.179964 (  1.000000) 

 106   P  392       9.439000    1.343737 (  0.038109) 
 106   P  393       2.002000    1.063168 (  0.209480) 
 106   P  394       0.545600    0.508232 (  0.508557) 

 107   P  395       0.151700    0.134950 (  1.000000) 

 108   D  396       0.550000    0.578155 (  1.000000) 

 O         

 109   S  397   11720.000000    0.569702 (  0.000710) 
 109   S  398    1759.000000    1.058352 (  0.005470) 
 109   S  399     400.800000    1.776281 (  0.027837) 
 109   S  400     113.700000    2.599412 (  0.104800) 
 109   S  401      37.030000    3.026846 (  0.283062) 
 109   S  402      13.270000    2.222394 (  0.448719) 
 109   S  403       5.025000    0.647795 (  0.270952) 
 109   S  404       1.013000    0.011119 (  0.015458) 

 110   S  405   11720.000000   -0.252434 ( -0.000160) 
 110   S  406    1759.000000   -0.480491 ( -0.001263) 
 110   S  407     400.800000   -0.786300 ( -0.006267) 
 110   S  408     113.700000   -1.254170 ( -0.025716) 
 110   S  409      37.030000   -1.491218 ( -0.070924) 
 110   S  410      13.270000   -1.610832 ( -0.165411) 
 110   S  411       5.025000   -0.549798 ( -0.116955) 
 110   S  412       1.013000    0.788282 (  0.557368) 

 111   S  413       0.302300    0.290562 (  1.000000) 

 112   P  414      17.700000    3.243619 (  0.043018) 
 112   P  415       3.854000    2.567280 (  0.228913) 
 112   P  416       1.046000    1.117669 (  0.508728) 

 113   P  417       0.275300    0.284248 (  1.000000) 

 114   D  418       1.185000    2.215218 (  1.000000) 

 H         

 115   S  419      13.010000    0.163548 (  0.019685) 
 115   S  420       1.962000    0.277418 (  0.137977) 
 115   S  421       0.444600    0.315749 (  0.478148) 

 116   S  422       0.122000    0.147123 (  1.000000) 

 117   P  423       0.727000    0.956881 (  1.000000) 

 H         

 118   S  424      13.010000    0.163548 (  0.019685) 
 118   S  425       1.962000    0.277418 (  0.137977) 
 118   S  426       0.444600    0.315749 (  0.478148) 

 119   S  427       0.122000    0.147123 (  1.000000) 

 120   P  428       0.727000    0.956881 (  1.000000) 

 H         

 121   S  429      13.010000    0.163548 (  0.019685) 
 121   S  430       1.962000    0.277418 (  0.137977) 
 121   S  431       0.444600    0.315749 (  0.478148) 

 122   S  432       0.122000    0.147123 (  1.000000) 

 123   P  433       0.727000    0.956881 (  1.000000) 

 H         

 124   S  434      13.010000    0.163548 (  0.019685) 
 124   S  435       1.962000    0.277418 (  0.137977) 
 124   S  436       0.444600    0.315749 (  0.478148) 

 125   S  437       0.122000    0.147123 (  1.000000) 

 126   P  438       0.727000    0.956881 (  1.000000) 

 H         

 127   S  439      13.010000    0.163548 (  0.019685) 
 127   S  440       1.962000    0.277418 (  0.137977) 
 127   S  441       0.444600    0.315749 (  0.478148) 

 128   S  442       0.122000    0.147123 (  1.000000) 

 129   P  443       0.727000    0.956881 (  1.000000) 

 H         

 130   S  444      13.010000    0.163548 (  0.019685) 
 130   S  445       1.962000    0.277418 (  0.137977) 
 130   S  446       0.444600    0.315749 (  0.478148) 

 131   S  447       0.122000    0.147123 (  1.000000) 

 132   P  448       0.727000    0.956881 (  1.000000) 

 H         

 133   S  449      13.010000    0.163548 (  0.019685) 
 133   S  450       1.962000    0.277418 (  0.137977) 
 133   S  451       0.444600    0.315749 (  0.478148) 

 134   S  452       0.122000    0.147123 (  1.000000) 

 135   P  453       0.727000    0.956881 (  1.000000) 

 H         

 136   S  454      13.010000    0.163548 (  0.019685) 
 136   S  455       1.962000    0.277418 (  0.137977) 
 136   S  456       0.444600    0.315749 (  0.478148) 

 137   S  457       0.122000    0.147123 (  1.000000) 

 138   P  458       0.727000    0.956881 (  1.000000) 

 H         

 139   S  459      13.010000    0.163548 (  0.019685) 
 139   S  460       1.962000    0.277418 (  0.137977) 
 139   S  461       0.444600    0.315749 (  0.478148) 

 140   S  462       0.122000    0.147123 (  1.000000) 

 141   P  463       0.727000    0.956881 (  1.000000) 

 H         

 142   S  464      13.010000    0.163548 (  0.019685) 
 142   S  465       1.962000    0.277418 (  0.137977) 
 142   S  466       0.444600    0.315749 (  0.478148) 

 143   S  467       0.122000    0.147123 (  1.000000) 

 144   P  468       0.727000    0.956881 (  1.000000) 

 H         

 145   S  469      13.010000    0.163548 (  0.019685) 
 145   S  470       1.962000    0.277418 (  0.137977) 
 145   S  471       0.444600    0.315749 (  0.478148) 

 146   S  472       0.122000    0.147123 (  1.000000) 

 147   P  473       0.727000    0.956881 (  1.000000) 

>Could you please post here your basis set definition file?

>The basis set I used was taken from EMSL several years ago
>requesting  GAMESS (US) basis set format with no additional
>options. What was the source of yours?
>
>
>Kind regards,
>Alex Granovsky
>
>
>
>
>On Wed May 29 '13 10:37am, lello wrote
>--------------------------------------
>>Hi,

>>the file that you call firstcas_strange.out is the output I sent you,
>>and you are saying that the file firstcas_ok.out is what you get as
>>output from my input? Is that correct?

>>In this case that's really strange.
>>I have run the calculation once again and I
>>can reproduce exactly my numbers with the input I gave you.
>>I am attaching the input once again.
>>
>>
>>
>>
>>On Wed May 29 '13 1:53am, Alex Granovsky wrote
>>----------------------------------------------
>>>Hello,

>>>sorry I cannot reproduce your output file with the input file
>>>you have sent. I'm attaching an archive with two files, the first
>>>one is copy-paste from your sample output, the second one contains
>>>the results I have obtained on my computer. Note the difference in
>>>the final MCSCF energies.

>>>Could you please double-check if you attached the correct input?

>>>Kind regards,
>>>Alex Granovsky
>>>
>>>
>>>
>>>On Tue May 28 '13 8:17pm, lello wrote
>>>-------------------------------------
>>>>Hello,

>>>>I am attaching my full input.

>>>>If I remember correctly, the starting orbitals were obtained from
>>>>a previous MCSCF  calculation without solvent, and the guess of
>>>>that MCSCF was taken from a ROHF calculation.
>>>>
>>>>
>>>>
>>>>On Tue May 28 '13 5:39pm, Alex Granovsky wrote
>>>>----------------------------------------------
>>>>>Hello,

>>>>>sorry I cannot reproduce your calculations. The self-consistent
>>>>>PCM reaction field at the first geometry dramatically differs
>>>>>between what I see in your output and the results of my calculations.
>>>>>Evidently in this case PCM is very sensitive to starting orbitals.
>>>>>This sensitivity could explain the problems you faced.

>>>>>Could you please attach the exact input file you used and provide
>>>>>a brief description on how orbitals was generated?

>>>>>By the way, with the orbitals I use geometry optimization behaves
>>>>>quite logical. It converges to CI point and then oscillates in its
>>>>>vicinity as it should if there is no minimum on the S1 PES.

>>>>>Kind regards,
>>>>>Alex Granovsky
>>>>>
>>>>>
>>>>>On Sat May 25 '13 10:14pm, lello wrote
>>>>>--------------------------------------
>>>>>>Just to close my feedback on this point. I used the same input
>>>>>>posted on the site but without PCM and the geometry optimization
>>>>>>at SA-MCSCF level converged without problems in a about 8 cycles.

>>>>>>Lello
>>>>>>
>>>>>>
>>>>>>On Mon May 20 '13 3:14pm, Alex Granovsky wrote
>>>>>>----------------------------------------------
>>>>>>>Hi,

>>>>>>>the problem was not specific to state-averaged calculations,
>>>>>>>it was pertained to state-specific MCSCF + PCM gradients as well.

>>>>>>>Kind regards,
>>>>>>>Alex Granovsky
>>>>>>>
>>>>>>>
>>>>>>>On Mon May 20 '13 2:59pm, lello wrote
>>>>>>>-------------------------------------
>>>>>>>>Ok thanks, I was running other calculations of the same type
>>>>>>>>and I guess I must resubmit the jobs. Just to be sure,
>>>>>>>>was it a problem only for state averaged or also for state
>>>>>>>>specific calculations?

>>>>>>>>Lello

>>>>>>>>On Mon May 20 '13 2:25pm, Alex Granovsky wrote
>>>>>>>>----------------------------------------------
>>>>>>>>>Hello,

>>>>>>>>>this problem (a missed factor of 0.5 in gradient contribution)
>>>>>>>>>was specific to combination of PCM + MCSCF + gradients only.

>>>>>>>>>Kind regards,
>>>>>>>>>Alex Granovsky

>>>>>>>>>On Mon May 20 '13 2:13pm, lello wrote
>>>>>>>>>-------------------------------------
>>>>>>>>>>Thanks a lot.
>>>>>>>>>>I'll try the new release right away.
>>>>>>>>>>Could you please tell me if all SA-MCSCF calculations
>>>>>>>>>>were affected by this problem, or if it was specific to this case?

>>>>>>>>>>Lello
>>>>>>>>>>
>>>>>>>>>>
>>>>>>>>>>On Mon May 20 '13 1:40pm, Alex Granovsky wrote
>>>>>>>>>>----------------------------------------------
>>>>>>>>>>>Dear Lello,

>>>>>>>>>>>we have fixed the problem. Attached please find a sample input and
>>>>>>>>>>>output files. You need to update to the latest Firefly v. 8.0.0 RC
>>>>>>>>>>>build # 7697 binaries (I have updated them today).

>>>>>>>>>>>Kind regards,
>>>>>>>>>>>Alex Granovsky

>>>>>>>>>>>On Thu May 16 '13 8:56am, lello wrote
>>>>>>>>>>>-------------------------------------
>>>>>>>>>>>>Hi,
>>>>>>>>>>>>I have attached the input.
>>>>>>>>>>>>
>>>>>>>>>>>>
>>>>>>>>>>>>On Wed May 15 '13 11:31pm, Alex Granovsky wrote
>>>>>>>>>>>>-----------------------------------------------
>>>>>>>>>>>>>Hello,

>>>>>>>>>>>>>could you please send me your input file?

>>>>>>>>>>>>>Kind regards,
>>>>>>>>>>>>>Alex Granovsky
>>>>>>>>>>>>>
>>>>>>>>>>>>>
>>>>>>>>>>>>>On Wed May 15 '13 10:55pm, lello wrote
>>>>>>>>>>>>>--------------------------------------
>>>>>>>>>>>>>>Dear all,

>>>>>>>>>>>>>>I am trying to perform a SA-MCSCF geometry optimization
>>>>>>>>>>>>>>of the ground state of a system, and I have the following behaviour
>>>>>>>>>>>>>>of the energy of the target state:

>>>>>>>>>>>>>> NSERCH=  0     ENERGY= -915.9734212   RMS GRAD = 0.0095239
>>>>>>>>>>>>>>  NSERCH=  1     ENERGY= -915.9501045   RMS GRAD = 0.0196205
>>>>>>>>>>>>>>  NSERCH=  2     ENERGY= -915.9576756   RMS GRAD = 0.0058206
>>>>>>>>>>>>>>  NSERCH=  3     ENERGY= -915.9634734   RMS GRAD = 0.0091716
>>>>>>>>>>>>>>  NSERCH=  4     ENERGY= -915.9626773   RMS GRAD = 0.0056877
>>>>>>>>>>>>>>  NSERCH=  5     ENERGY= -915.9597202   RMS GRAD = 0.0036023
>>>>>>>>>>>>>>  NSERCH=  6     ENERGY= -915.9586388   RMS GRAD = 0.0022706
>>>>>>>>>>>>>>  NSERCH=  7     ENERGY= -915.9581777   RMS GRAD = 0.0020863
>>>>>>>>>>>>>>  NSERCH=  8     ENERGY= -915.9575078   RMS GRAD = 0.0033306
>>>>>>>>>>>>>>  NSERCH=  9     ENERGY= -915.9566032   RMS GRAD = 0.0036036
>>>>>>>>>>>>>>  NSERCH= 10     ENERGY= -915.9559209   RMS GRAD = 0.0035010
>>>>>>>>>>>>>>...
>>>>>>>>>>>>>>-----
>>>>>>>>>>>>>>As you can see the first point is quite low in energy but after that
>>>>>>>>>>>>>>the energy increase a lot. I have let the optimization run for more than 100 cycles but the energy is always high and never reaches
>>>>>>>>>>>>>>that of the first point.
>>>>>>>>>>>>>>I have observed this behaviour in a several
>>>>>>>>>>>>>>cases. Is it just a problem of coordinate choice for the optimization
>>>>>>>>>>>>>>or am I doing something wrong?
>>>>>>>>>>>>>>Below is my input:

>>>>>>>>>>>>>> $CONTRL SCFTYP=MCSCF RUNTYP=OPTIMIZE MAXIT=120
>>>>>>>>>>>>>>         D5=.T. FSTINT=.T. GENCON=.T. ICHARG=1 MULT=2 INTTYP=HONDO  
>>>>>>>>>>>>>>         ICUT=11   ITOL=20 $END
>>>>>>>>>>>>>> $SCF DIRSCF=.TRUE. $END
>>>>>>>>>>>>>> $SYSTEM TIMLIM=1000000 MEMORY=100000000 KDIAG=0 NOJAC=100 $END
>>>>>>>>>>>>>> $P2P P2P=.T. DLB=.T. $END
>>>>>>>>>>>>>> $TRANS MPTRAN=2 DIRTRF=.T. AOINTS=DIST ALTPAR=.T. MODE=112 $END
>>>>>>>>>>>>>> $BASIS EXTFIL=.T. GBASIS=cc-pVDZ $END
>>>>>>>>>>>>>> $MCSCF CISTEP=ALDET SOSCF=.T.  NUMFO=6 MAXIT=100 ACURCY=1.0E-7 $END
>>>>>>>>>>>>>> $MCSCF NTRACK=2 ISTATE=1 $END
>>>>>>>>>>>>>> $MCSCF NPFLG(9)=1 $END
>>>>>>>>>>>>>> $DET NCORE=66 NACT=4 NELS=3 NSTATE=4 ITERMX=400
>>>>>>>>>>>>>>     WSTATE(1)=1.0,1.0 CVGTOL=1.0E-7 $END
>>>>>>>>>>>>>> $PCM SOLVNT=METHYCL $END
>>>>>>>>>>>>>> $STATPT NSTEP=200 METHOD=GDIIS OPTTOL=0.0015 NPRT=1 NPUN=2 $END
>>>>>>>>>>>>>>
>>>>>>>>>>>>>>
>>>>>>>>>>>>>>Thanks in advance,
>>>>>>>>>>>>>>Lello


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