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Re^9: Problems with SA-MCSCF Geometry optimization

Alex Granovsky
gran@classic.chem.msu.su


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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