$grad          cartesian gradients
  cycle =      1    SCF energy =     -951.0399554956   |dE/dxyz| =  0.333419
    0.00000000000000      0.00000000000000     -5.60439202443204      cl
    2.57886439912019      0.00000000000000     -1.92440139914780      au
    4.17756659009386      0.00000000000000      1.37969695180176      n
    5.26886075070081      0.00000000000000      3.34690045956206      n
   -2.57886439912019      0.00000000000000     -1.92440139914780      au
   -4.17756659009386      0.00000000000000      1.37969695180176      n
   -5.26886075070081      0.00000000000000      3.34690045956206      n
  -.12434497875802D-13  0.00000000000000D+00  -.17451536324654D-01
  0.30891283169971D-02  0.00000000000000D+00  0.10813511208926D-01
  -.91398926970285D-01  0.00000000000000D+00  -.14294369247798D+00
  0.81533145753854D-01  0.00000000000000D+00  0.14096424718853D+00
  -.30891283169971D-02  0.00000000000000D+00  0.10813511208926D-01
  0.91398926970283D-01  0.00000000000000D+00  -.14294369247798D+00
  -.81533145753856D-01  0.00000000000000D+00  0.14096424718853D+00
  cycle =      2    SCF energy =     -951.0660071538   |dE/dxyz| =  0.154944
    0.00000000000000      0.00000000000000     -5.53422172833196      cl
    2.58486305375360      0.00000000000000     -1.87058240590664      au
    4.28239810106098      0.00000000000000      1.39027597590291      n
    5.36381259103628      0.00000000000000      3.24741729416972      n
   -2.58486305375360      0.00000000000000     -1.87058240590664      au
   -4.28239810106098      0.00000000000000      1.39027597590291      n
   -5.36381259103628      0.00000000000000      3.24741729416972      n
  -.12434497875802D-13  0.00000000000000D+00  -.17473152053131D-01
  0.35305752781811D-02  0.00000000000000D+00  0.12767076322292D-01
  -.48492081190253D-01  0.00000000000000D+00  -.64544501972284D-01
  0.38487072887109D-01  0.00000000000000D+00  0.60638071911151D-01
  -.35305752781811D-02  0.00000000000000D+00  0.12767076322292D-01
  0.48492081190252D-01  0.00000000000000D+00  -.64544501972284D-01
  -.38487072887111D-01  0.00000000000000D+00  0.60638071911151D-01
  cycle =      3    SCF energy =     -951.0742909112   |dE/dxyz| =  0.078151
    0.00000000000000      0.00000000000000     -5.33338616261830      cl
    2.60284405777227      0.00000000000000     -1.72024495969531      au
    4.67594189593032      0.00000000000000      1.34606090124797      n
    5.85323212927768      0.00000000000000      3.04087713975650      n
   -2.60284405777227      0.00000000000000     -1.72024495969531      au
   -4.67594189593032      0.00000000000000      1.34606090124797      n
   -5.85323212927768      0.00000000000000      3.04087713975650      n
  -.12434497875802D-13  0.00000000000000D+00  -.17239259652078D-01
  -.38296899950829D-04  0.00000000000000D+00  0.12350315295316D-01
  0.15844278918810D-01  0.00000000000000D+00  0.29865128321878D-01
  -.21923699160924D-01  0.00000000000000D+00  -.33601397344158D-01
  0.38296899950829D-04  0.00000000000000D+00  0.12350315295316D-01
  -.15844278918812D-01  0.00000000000000D+00  0.29865128321878D-01
  0.21923699160922D-01  0.00000000000000D+00  -.33601397344158D-01
  cycle =      4    SCF energy =     -951.0767702268   |dE/dxyz| =  0.026247
    0.00000000000000      0.00000000000000     -5.24166916936192      cl
    2.61443486758418      0.00000000000000     -1.66149733762031      au
    4.84516417893212      0.00000000000000      1.30709100558970      n
    6.09464693720100      0.00000000000000      2.97524091671157      n
   -2.61443486758418      0.00000000000000     -1.66149733762031      au
   -4.84516417893212      0.00000000000000      1.30709100558970      n
   -6.09464693720100      0.00000000000000      2.97524091671157      n
  -.12434497875802D-13  0.00000000000000D+00  -.15646431550252D-01
  -.27623472100746D-02  0.00000000000000D+00  0.10367334088609D-01
  0.15689100095282D-02  0.00000000000000D+00  0.48784434506998D-02
  -.50496865689899D-02  0.00000000000000D+00  -.74275731985810D-02
  0.27623472100746D-02  0.00000000000000D+00  0.10367334088609D-01
  -.15689100095300D-02  0.00000000000000D+00  0.48784434506998D-02
  0.50496865689880D-02  0.00000000000000D+00  -.74275731985810D-02
  cycle =      5    SCF energy =     -951.0784276340   |dE/dxyz| =  0.019899
    0.00000000000000      0.00000000000000     -5.06685604559912      cl
    2.64345198372628      0.00000000000000     -1.56761036181639      au
    5.09976168571677      0.00000000000000      1.24788884529088      n
    6.44336913385516      0.00000000000000      2.85314953932507      n
   -2.64345198372628      0.00000000000000     -1.56761036181639      au
   -5.09976168571677      0.00000000000000      1.24788884529088      n
   -6.44336913385516      0.00000000000000      2.85314953932507      n
  -.10658141036402D-13  0.00000000000000D+00  -.99750572227037D-02
  -.73421841176220D-02  0.00000000000000D+00  0.62882097368799D-02
  -.23531779471334D-02  0.00000000000000D+00  -.51934451334638D-02
  0.25762353046578D-02  0.00000000000000D+00  0.39555562444977D-02
  0.73421841176220D-02  0.00000000000000D+00  0.62882097368799D-02
  0.23531779471316D-02  0.00000000000000D+00  -.51934451334638D-02
  -.25762353046597D-02  0.00000000000000D+00  0.39555562444977D-02
  cycle =      6    SCF energy =     -951.0791893806   |dE/dxyz| =  0.019867
    0.00000000000000      0.00000000000000     -4.97236973744797      cl
    2.67196447341806      0.00000000000000     -1.54487377958263      au
    5.19998931839504      0.00000000000000      1.22556680306727      n
    6.57527750543132      0.00000000000000      2.80549184523935      n
   -2.67196447341806      0.00000000000000     -1.54487377958263      au
   -5.19998931839504      0.00000000000000      1.22556680306727      n
   -6.57527750543132      0.00000000000000      2.80549184523935      n
  -.10658141036402D-13  0.00000000000000D+00  -.38656273955732D-02
  -.97590778011423D-02  0.00000000000000D+00  0.21599080774353D-02
  -.22780061869702D-02  0.00000000000000D+00  -.59193151875103D-02
  0.40354806467037D-02  0.00000000000000D+00  0.57843179518631D-02
  0.97590778011423D-02  0.00000000000000D+00  0.21599080774353D-02
  0.22780061869684D-02  0.00000000000000D+00  -.59193151875103D-02
  -.40354806467056D-02  0.00000000000000D+00  0.57843179518631D-02
  cycle =      7    SCF energy =     -951.0799106887   |dE/dxyz| =  0.019168
    0.00000000000000      0.00000000000000     -4.89089604280606      cl
    2.71625769794860      0.00000000000000     -1.55908997494058      au
    5.25453720212028      0.00000000000000      1.21823582441902      n
    6.64016082718655      0.00000000000000      2.78630217192459      n
   -2.71625769794860      0.00000000000000     -1.55908997494058      au
   -5.25453720212028      0.00000000000000      1.21823582441902      n
   -6.64016082718655      0.00000000000000      2.78630217192459      n
  -.10658141036402D-13  0.00000000000000D+00  0.46135973464091D-02
  -.11489282030713D-01  0.00000000000000D+00  -.36705961518164D-02
  -.36353317907628D-03  0.00000000000000D+00  -.23509671461908D-02
  0.27392214137875D-02  0.00000000000000D+00  0.37984719041276D-02
  0.11489282030713D-01  0.00000000000000D+00  -.36705961518164D-02
  0.36353317907448D-03  0.00000000000000D+00  -.23509671461908D-02
  -.27392214137894D-02  0.00000000000000D+00  0.37984719041276D-02
  cycle =      8    SCF energy =     -951.0802359173   |dE/dxyz| =  0.018491
    0.00000000000000      0.00000000000000     -4.87307303120885      cl
    2.74463874774290      0.00000000000000     -1.58139544763933      au
    5.25040453307376      0.00000000000000      1.22379618100959      n
    6.62917564335934      0.00000000000000      2.79413578223417      n
   -2.74463874774290      0.00000000000000     -1.58139544763933      au
   -5.25040453307376      0.00000000000000      1.22379618100959      n
   -6.62917564335934      0.00000000000000      2.79413578223417      n
  -.10658141036402D-13  0.00000000000000D+00  0.72148548069195D-02
  -.10506923514289D-01  0.00000000000000D+00  -.55186422400517D-02
  0.13417899322781D-02  0.00000000000000D+00  0.12768447379272D-02
  0.40656127965388D-03  0.00000000000000D+00  0.69565951881623D-03
  0.10506923514289D-01  0.00000000000000D+00  -.55186422400517D-02
  -.13417899322799D-02  0.00000000000000D+00  0.12768447379272D-02
  -.40656127965577D-03  0.00000000000000D+00  0.69565951881623D-03
  cycle =      9    SCF energy =     -951.0806396075   |dE/dxyz| =  0.018368
    0.00000000000000      0.00000000000000     -4.84396088724460      cl
    2.78883108878063      0.00000000000000     -1.59266634635349      au
    5.26637605905950      0.00000000000000      1.22582976944903      n
    6.64870492409422      0.00000000000000      2.78881702052678      n
   -2.78883108878063      0.00000000000000     -1.59266634635349      au
   -5.26637605905950      0.00000000000000      1.22582976944903      n
   -6.64870492409422      0.00000000000000      2.78881702052678      n
  -.10658141036402D-13  0.00000000000000D+00  0.77535221264922D-02
  -.77449250630668D-02  0.00000000000000D+00  -.56982198856756D-02
  0.28542270017621D-02  0.00000000000000D+00  0.48659660603244D-02
  -.23046320784875D-02  0.00000000000000D+00  -.30081456366143D-02
  0.77449250630668D-02  0.00000000000000D+00  -.56982198856756D-02
  -.28542270017639D-02  0.00000000000000D+00  0.48659660603244D-02
  0.23046320784856D-02  0.00000000000000D+00  -.30081456366143D-02
  cycle =     10    SCF energy =     -951.0815043528   |dE/dxyz| =  0.004904
    0.00000000000000      0.00000000000000     -4.71974039113955      cl
    2.89301923973730      0.00000000000000     -1.52750859580978      au
    5.44257792080219      0.00000000000000      1.19067967724017      n
    6.88922314946747      0.00000000000000      2.69669911413940      n
   -2.89301923973730      0.00000000000000     -1.52750859580978      au
   -5.44257792080219      0.00000000000000      1.19067967724017      n
   -6.88922314946747      0.00000000000000      2.69669911413940      n
  -.10658141036402D-13  0.00000000000000D+00  0.18521403301866D-02
  -.17472662300850D-02  0.00000000000000D+00  -.76985904075499D-03
  0.20197274112072D-03  0.00000000000000D+00  0.15751394808768D-02
  -.11420832600310D-02  0.00000000000000D+00  -.16850149562476D-02
  0.17472662300850D-02  0.00000000000000D+00  -.76985904075499D-03
  -.20197274112252D-03  0.00000000000000D+00  0.15751394808768D-02
  0.11420832600291D-02  0.00000000000000D+00  -.16850149562476D-02
  cycle =     11    SCF energy =     -951.0818306032   |dE/dxyz| =  0.002967
    0.00000000000000      0.00000000000000     -4.55676025065043      cl
    2.99000599280022      0.00000000000000     -1.46065887208483      au
    5.64452252449643      0.00000000000000      1.14578436978466      n
    7.15217275558349      0.00000000000000      2.59325462762541      n
   -2.99000599280022      0.00000000000000     -1.46065887208483      au
   -5.64452252449643      0.00000000000000      1.14578436978466      n
   -7.15217275558349      0.00000000000000      2.59325462762541      n
  -.10658141036402D-13  0.00000000000000D+00  0.13839396943355D-02
  -.89268379799901D-03  0.00000000000000D+00  0.21467520920027D-04
  -.13408197057756D-02  0.00000000000000D+00  -.82193237328682D-03
  0.40170652096327D-03  0.00000000000000D+00  0.10628994696948D-03
  0.89268379799901D-03  0.00000000000000D+00  0.21467520920027D-04
  0.13408197057738D-02  0.00000000000000D+00  -.82193237328682D-03
  -.40170652096516D-03  0.00000000000000D+00  0.10628994696948D-03
  cycle =     12    SCF energy =     -951.0819410384   |dE/dxyz| =  0.003009
    0.00000000000000      0.00000000000000     -4.46507349563431      cl
    3.04791032571919      0.00000000000000     -1.42839838138228      au
    5.75289441955838      0.00000000000000      1.12202627665532      n
    7.28943286112886      0.00000000000000      2.53890885254414      n
   -3.04791032571919      0.00000000000000     -1.42839838138228      au
   -5.75289441955838      0.00000000000000      1.12202627665532      n
   -7.28943286112886      0.00000000000000      2.53890885254414      n
  -.10658141036402D-13  0.00000000000000D+00  0.13214448254279D-02
  -.44528473039129D-03  0.00000000000000D+00  0.15077038348466D-03
  -.15000413612086D-02  0.00000000000000D+00  -.96450276826604D-03
  0.49060443811666D-03  0.00000000000000D+00  0.11530147956795D-03
  0.44528473039129D-03  0.00000000000000D+00  0.15077038348466D-03
  0.15000413612068D-02  0.00000000000000D+00  -.96450276826604D-03
  -.49060443811855D-03  0.00000000000000D+00  0.11530147956795D-03
  cycle =     13    SCF energy =     -951.0820248463   |dE/dxyz| =  0.002680
    0.00000000000000      0.00000000000000     -4.37923818410925      cl
    3.10639651002451      0.00000000000000     -1.40006123388641      au
    5.85732503279029      0.00000000000000      1.09902919950691      n
    7.41658819622589      0.00000000000000      2.49065112643415      n
   -3.10639651002451      0.00000000000000     -1.40006123388641      au
   -5.85732503279029      0.00000000000000      1.09902919950691      n
   -7.41658819622589      0.00000000000000      2.49065112643415      n
  -.10658141036402D-13  0.00000000000000D+00  0.87199837382916D-03
  0.14373269897572D-03  0.00000000000000D+00  0.42617901385000D-03
  -.13922365011073D-02  0.00000000000000D+00  -.98779380295994D-03
  0.29871561543171D-03  0.00000000000000D+00  0.71928841735791D-04
  -.14373269897572D-03  0.00000000000000D+00  0.42617901385000D-03
  0.13922365011055D-02  0.00000000000000D+00  -.98779380295994D-03
  -.29871561543360D-03  0.00000000000000D+00  0.71928841735791D-04
  cycle =     14    SCF energy =     -951.0820945834   |dE/dxyz| =  0.001881
    0.00000000000000      0.00000000000000     -4.20592660380387      cl
    3.21231398202923      0.00000000000000     -1.34185109478769      au
    6.05717900884433      0.00000000000000      1.05321984044743      n
    7.66206109703104      0.00000000000000      2.39159455624222      n
   -3.21231398202923      0.00000000000000     -1.34185109478769      au
   -6.05717900884433      0.00000000000000      1.05321984044743      n
   -7.66206109703104      0.00000000000000      2.39159455624222      n
  -.10658141036402D-13  0.00000000000000D+00  0.86193952665355D-03
  0.38817918045453D-03  0.00000000000000D+00  0.15889297779204D-03
  -.91313308054472D-03  0.00000000000000D+00  -.61459719388252D-03
  0.96511356483919D-04  0.00000000000000D+00  -.11673905848109D-04
  -.38817918045453D-03  0.00000000000000D+00  0.15889297779204D-03
  0.91313308054292D-03  0.00000000000000D+00  -.61459719388252D-03
  -.96511356485807D-04  0.00000000000000D+00  -.11673905848109D-04
  cycle =     15    SCF energy =     -951.0821004975   |dE/dxyz| =  0.001117
    0.00000000000000      0.00000000000000     -4.21109976171712      cl
    3.21032615628528      0.00000000000000     -1.34090581617040      au
    6.05886884350787      0.00000000000000      1.05355301269019      n
    7.66279032158450      0.00000000000000      2.39290268433879      n
   -3.21032615628528      0.00000000000000     -1.34090581617040      au
   -6.05886884350787      0.00000000000000      1.05355301269019      n
   -7.66279032158450      0.00000000000000      2.39290268433879      n
  -.10658141036402D-13  0.00000000000000D+00  0.28111904309795D-03
  0.27834137545479D-03  0.00000000000000D+00  0.29726048663470D-03
  -.45693334521388D-03  0.00000000000000D+00  -.45571578800269D-03
  -.32835515370588D-04  0.00000000000000D+00  -.20060609134065D-04
  -.27834137545479D-03  0.00000000000000D+00  0.29726048663470D-03
  0.45693334521207D-03  0.00000000000000D+00  -.45571578800269D-03
  0.32835515368701D-04  0.00000000000000D+00  -.20060609134065D-04
  cycle =     16    SCF energy =     -951.0821037758   |dE/dxyz| =  0.000381
    0.00000000000000      0.00000000000000     -4.20242591137332      cl
    3.21745170421046      0.00000000000000     -1.33794233506936      au
    6.07489436518582      0.00000000000000      1.05136175576175      n
    7.68120770985816      0.00000000000000      2.38779353499430      n
   -3.21745170421046      0.00000000000000     -1.33794233506936      au
   -6.07489436518582      0.00000000000000      1.05136175576175      n
   -7.68120770985816      0.00000000000000      2.38779353499430      n
  -.10658141036402D-13  0.00000000000000D+00  -.33164662999613D-04
  0.87392993316726D-04  0.00000000000000D+00  0.14740295648696D-03
  -.10664194427068D-03  0.00000000000000D+00  -.17577769369992D-03
  0.17896974735532D-04  0.00000000000000D+00  0.93724044923915D-05
  -.87392993316726D-04  0.00000000000000D+00  0.14740295648696D-03
  0.10664194426888D-03  0.00000000000000D+00  -.17577769369992D-03
  -.17896974737419D-04  0.00000000000000D+00  0.93724044923915D-05
  cycle =     17    SCF energy =     -951.0821023671   |dE/dxyz| =  0.000221
    0.00000000000000      0.00000000000000     -4.23811640834289      cl
    3.19911061681562      0.00000000000000     -1.35259367079286      au
    6.03765595140314      0.00000000000000      1.06131357449368      n
    7.63340942278303      0.00000000000000      2.41033830047066      n
   -3.19911061681562      0.00000000000000     -1.35259367079286      au
   -6.03765595140314      0.00000000000000      1.06131357449368      n
   -7.63340942278303      0.00000000000000      2.41033830047066      n
  -.10658141036402D-13  0.00000000000000D+00  -.11388347994482D-03
  -.14091497048341D-04  0.00000000000000D+00  0.48049348439605D-04
  -.84759639034371D-05  0.00000000000000D+00  -.10250623759234D-03
  0.60899968327144D-05  0.00000000000000D+00  0.69203671708484D-04
  0.14091497048341D-04  0.00000000000000D+00  0.48049348439605D-04
  0.84759639016330D-05  0.00000000000000D+00  -.10250623759234D-03
  -.60899968346018D-05  0.00000000000000D+00  0.69203671708484D-04
  cycle =     18    SCF energy =     -951.0821039350   |dE/dxyz| =  0.000086
    0.00000000000000      0.00000000000000     -4.21909307419950      cl
    3.20966108845519      0.00000000000000     -1.34593458493852      au
    6.05781016456068      0.00000000000000      1.05649805020600      n
    7.65902202634665      0.00000000000000      2.39898307183230      n
   -3.20966108845519      0.00000000000000     -1.34593458493852      au
   -6.05781016456068      0.00000000000000      1.05649805020600      n
   -7.65902202634665      0.00000000000000      2.39898307183230      n
  -.10658141036402D-13  0.00000000000000D+00  0.24459787879786D-04
  -.99094004939460D-05  0.00000000000000D+00  -.15469649349953D-04
  -.37120061699675D-04  0.00000000000000D+00  -.28998499066513D-04
  0.28600048352034D-04  0.00000000000000D+00  -.61240527512441D-05
  0.99094004939460D-05  0.00000000000000D+00  -.15469649349953D-04
  0.37120061697871D-04  0.00000000000000D+00  -.28998499066513D-04
  -.28600048353922D-04  0.00000000000000D+00  -.61240527512441D-05
  cycle =     19    SCF energy =     -951.0821038698   |dE/dxyz| =  0.000077
    0.00000000000000      0.00000000000000     -4.21959491138133      cl
    3.20948078630165      0.00000000000000     -1.34617751062959      au
    6.05735730928326      0.00000000000000      1.05663657036349      n
    7.65838129887256      0.00000000000000      2.39933839595680      n
   -3.20948078630165      0.00000000000000     -1.34617751062959      au
   -6.05735730928326      0.00000000000000      1.05663657036349      n
   -7.65838129887256      0.00000000000000      2.39933839595680      n
  -.10658141036402D-13  0.00000000000000D+00  0.17588240619640D-04
  -.68675130870943D-05  0.00000000000000D+00  -.14138694552912D-04
  -.19614085195740D-04  0.00000000000000D+00  -.44594356357397D-04
  0.72151476427917D-05  0.00000000000000D+00  0.11506778938908D-04
  0.68675130870943D-05  0.00000000000000D+00  -.14138694552912D-04
  0.19614085193936D-04  0.00000000000000D+00  -.44594356357397D-04
  -.72151476446791D-05  0.00000000000000D+00  0.11506778938908D-04
$end
