<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman, new york, times, serif;font-size:12pt;color:#000000;"><DIV>Dear Molpro users, </DIV>
<DIV>I have a job that is not converning with the two following lines exist in the end of the output file: </DIV>
<DIV> </DIV>
<DIV>" ** WVFN **** MAXIMUM NUMBER OF ITERATIONS REACHED</DIV>
<DIV> SOLVING CP-MCSCF NACM: 2.1 - 1.1</DIV>
<DIV> NO CONVERGENCE OF CP-MCSCF AFTER900 ITEATIONS AND 9 RESTARTS; FINAL ACTEST= 0.29D-03"</DIV>
<DIV> </DIV>
<DIV>Any help concerning how can I get my job to converge, would be highly appreciated (note: the input file is attached to the end of this email). </DIV>
<DIV>Thanks in advance</DIV>
<DIV>Best regards</DIV>
<DIV>Sherin Alfalah</DIV>
<DIV> </DIV>
<DIV>----------------------------------------------------------</DIV>
<DIV>the job input file is: </DIV>
<DIV> </DIV>
<DIV>***,retinal<BR>memory,500,M<BR>!file,1,/scratch/sherin/molpro/retinal-min-rhf-cas/min.int<BR>file,2,/scratch/sherin/molpro/retinal-min-rhf-cas/min.wfu<BR>gdirect<BR>basis=VDZ<BR>geomtyp=xyz<BR>geometry={<BR>32<BR>minimum geometry (ground state)<BR>C 2.766688322 -1.235768671 0.000000000<BR>C 4.187260218 -1.651557202 0.000000000<BR>C 5.200826592 -0.673517270 0.000000000<BR>C 4.967401410 0.720097907 0.000000000<BR>C 3.535043980 1.098211767
0.000000000<BR>C 2.520257992 0.221134730 0.000000000<BR>C 1.143515632 0.688151355 0.000000000<BR>C 0.053585982 -0.077042865 0.000000000<BR>C -1.289163457 0.457736848 0.000000000<BR>C -2.391122850 -0.312550333 0.000000000<BR>C -3.729658939 0.229829380 0.000000000<BR>C -4.834935570 -0.538089734
0.000000000<BR>C -6.192569717 -0.041485182 0.000000000<BR>C -6.552175624 1.232815651 0.000000000<BR>H -7.604940140 1.538735493 0.000000000<BR>H -5.830905965 2.049440998 0.000000000<BR>H -4.742721678 -1.635896635 0.000000000<BR>H -3.806959847 1.328323383 0.000000000<BR>H -2.306290681 -1.406565437
0.000000000<BR>H 0.141507876 -1.156639940 0.000000000<BR>H 1.022537250 1.768003924 0.000000000<BR>H 5.641713501 -0.686680059 0.847318440<BR>H 5.641713501 -0.686680059 -0.847318440<BR>H 4.334981887 -2.184639091 -0.746250510<BR>H 4.334981887 -2.184639091 0.746250510<BR>H 3.337337727 2.171684821
0.000000000<BR>H 2.302753872 -1.656656768 -0.851080179<BR>H 2.302753872 -1.656656768 0.851080179<BR>H -1.379449772 1.551507656 0.000000000<BR>H -6.969436913 -0.818080255 0.000000000<BR>H 5.451835773 1.130416144 -0.898248819<BR>H 5.451835773 1.130416144 0.898248819<BR>}<BR>!{hf;<BR>!wf,charge=0,spin=0}<BR>!optg,coord=bmat<BR>!put, molden,
retinal-min-rhf-cas.molden<BR>!gprint,orbitals,civector</DIV>
<DIV>multi<BR>!maxiter,100,100<BR>rotate 46.1 58.1<BR>rotate 47.1 59.1<BR>rotate 48.1 60.1<BR>rotate 49.1 61.1<BR>rotate 50.1 62.1<BR>rotate 51.1 63.1<BR>rotate 52.1 64.1<BR>rotate 53.1 65.1<BR>rotate 54.1 66.1<BR>rotate 55.1 67.1<BR>rotate 56.1 71.1<BR>rotate 57.1 72.1<BR>occ,57;<BR>closed,45;<BR>wf,charge=0,spin=0;<BR>state,2;<BR>cpmcscf,nacm,1.1,2.1,accu=1.0d-7,record=5100.1;<BR>cpmcscf,grad,1.1,spin=0,accu=1.0d-7,record=5101.1;<BR>cpmcscf,grad,2.1,spin=0,accu=1.0d-7,record=5102.1;<BR>natorb, Print,ci;<BR>put, molden, retinal-min-rhf-cas3.molden<BR><BR></DIV>
<DIV> </DIV></div><br>
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