Bugs item #1152456, was opened at 2005-02-26 09:15 Message generated for change (Tracker Item Submitted) made by Item Submitter You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=379133&aid=1152456&group_id=23629
Category: None Group: None Status: Open Resolution: None Priority: 5 Submitted By: Nobody/Anonymous (nobody) Assigned to: Nobody/Anonymous (nobody) Summary: Won't open GAMESS input file Initial Comment: JMOL 10 will not open this GAMESS input file. Gives 'unrecognized file format' error. $CONTRL SCFTYP=RHF RUNTYP=energy maxit=300 $END $SYSTEM TIMLIM=60000 MEMORY=102014560 async=1 $END $BASIS GBASIS=n31 NGAUSS=6 $END ! $STATPT NSTEP=100 hess=read $END $guess guess=moread norb=499 $end $scf shift=.true. $end ! $zmat dlc=.true. auto=.true. $end $data 10 C cage - 30 deg rotation, no relaxation C1 FE 26.0 0.00000000 0.00000000 0.00000000 P 15.0 0.00000000 0.00000000 2.72476700 P 15.0 0.06329397 0.08716836 -2.74707700 C 6.0 0.06612668 1.80175276 -0.06721200 C 6.0 1.56385170 -0.90325740 -0.00808900 C 6.0 -1.53861935 -0.95193088 0.08422700 O 8.0 -2.51730439 -1.55518510 0.13947000 O 8.0 2.56651457 -1.46892837 -0.01600900 O 8.0 0.14133889 2.94685415 -0.17770500 C 6.0 0.72250500 -1.51710000 3.62621300 C 6.0 0.33003100 -1.44228100 -3.82920000 C 6.0 0.68847400 -2.72021500 -3.05726300 C 6.0 2.15974900 -1.94068700 3.27153600 C 6.0 2.11027600 -2.71127100 -2.47995000 C 6.0 2.32239800 -3.74653400 -1.36793300 C 6.0 2.25243900 -2.92002400 2.09279600 C 6.0 3.67809200 -3.43901200 1.86559200 C 6.0 3.71469500 -3.64341500 -0.72253600 C 6.0 3.85574200 -4.35690700 0.64077200 C 6.0 -1.73701600 -0.07654800 3.51820500 C 6.0 -1.58284200 0.86105800 -3.49518800 C 6.0 -2.78725700 -0.06378500 -3.74414500 C 6.0 -2.67319500 1.12352500 3.28091800 C 6.0 -3.48668100 1.05609100 1.97585000 C 6.0 -3.38425200 -0.80189500 -2.53605300 C 6.0 -4.11484800 0.08166400 -1.51379400 C 6.0 -4.72323200 -0.75494000 -0.37447300 C 6.0 -5.48044400 0.05269800 0.70800500 C 6.0 -4.74109800 0.17864900 2.05311900 C 6.0 1.31984500 1.29460700 -3.48984700 C 6.0 0.82546400 1.40951300 3.71290200 C 6.0 0.86391500 2.79042800 3.02916500 C 6.0 1.14095000 2.80143500 -3.21750100 C 6.0 1.67623400 3.29448400 -1.86115500 C 6.0 2.13503000 3.02962700 2.19953900 C 6.0 3.84666300 3.59208900 -0.45634600 C 6.0 3.32936800 4.63876700 0.55365400 C 6.0 2.04790600 4.30044500 1.34259100 C 6.0 3.18784100 3.56945700 -1.84848900 H 1.0 0.04041000 -2.34007800 3.44293500 H 1.0 0.65560500 -1.28593600 4.68475600 H 1.0 -0.56023500 -1.61021600 -4.41975700 H 1.0 1.12393700 -1.19401100 -4.52526600 H 1.0 -0.02895600 -2.87477700 -2.26068200 H 1.0 0.57994100 -3.56907400 -3.72786600 H 1.0 2.59425000 -2.41321300 4.14894500 H 1.0 2.77718100 -1.07053700 3.06404600 H 1.0 2.33110600 -1.72989200 -2.07565600 H 1.0 2.82720000 -2.87401200 -3.28230700 H 1.0 2.17956000 -4.75035700 -1.76289300 H 1.0 1.88938200 -2.43494200 1.19929800 H 1.0 1.59140900 -3.76425200 2.27743800 H 1.0 3.99460500 -3.98063700 2.75478100 H 1.0 4.35519400 -2.59394600 1.76427900 H 1.0 3.97290100 -2.59617800 -0.59659600 H 1.0 4.44377300 -4.05028100 -1.41840600 H 1.0 3.15483900 -5.18699000 0.69991100 H 1.0 4.84673500 -4.79705800 0.70523000 H 1.0 -1.56827400 -0.20843900 4.58233600 H 1.0 -2.19587600 -0.98982600 3.15617400 H 1.0 -1.86588800 1.66933100 -2.83383100 H 1.0 -1.30226400 1.31244400 -4.44154200 H 1.0 -3.56499700 0.54904600 -4.19500200 H 1.0 -2.52336600 -0.79753700 -4.49866200 H 1.0 -2.10250500 2.04602400 3.30257200 H 1.0 -3.36210300 1.18574500 4.11975200 H 1.0 -2.61203100 -1.37212700 -2.03316200 H 1.0 -4.09233500 -1.53434300 -2.91706900 H 1.0 -3.44142900 0.82621400 -1.10543000 H 1.0 -2.85214000 0.69309200 1.18278600 H 1.0 -3.93582400 -1.33857900 0.09256500 H 1.0 -5.40284500 -1.47793800 -0.81788200 H 1.0 -6.43911500 -0.42134900 0.89649000 H 1.0 -5.70816800 1.04838500 0.33395700 H 1.0 -4.48345300 -0.81786000 2.40529900 H 1.0 -5.42050700 0.59811900 2.79207300 H 1.0 1.29587300 1.11964700 -4.56038600 H 1.0 2.28570900 0.95412700 -3.13348500 H 1.0 0.29817400 1.46565300 4.65940300 H 1.0 1.83521300 1.08506100 3.93920800 H 1.0 -0.00585100 2.92355100 2.39598700 H 1.0 0.79693600 3.55905600 3.79455400 H 1.0 0.09376700 3.06754400 -3.30740300 H 1.0 1.64997900 3.34377500 -4.01094300 H 1.0 2.31442000 2.17153000 1.56624800 H 1.0 2.98900800 3.09759000 2.87121500 H 1.0 1.43874400 2.56778800 -1.09945000 H 1.0 1.14606000 4.20082700 -1.59183600 H 1.0 3.78849300 2.59931200 -0.02613100 H 1.0 4.90596400 3.78362200 -0.60969100 H 1.0 4.12066400 4.81919500 1.27818300 H 1.0 3.17812600 5.58438600 0.03700200 H 1.0 1.83124400 5.14450900 1.99495700 H 1.0 1.19990200 4.21441500 0.67467000 H 1.0 3.69707100 2.80564200 -2.43221500 H 1.0 3.37984700 4.51324600 -2.35542000 H 1.0 -4.90911400 0.62897500 -2.01840800 H 1.0 -3.78546100 2.06106800 1.69285300 H 1.0 1.55288600 -3.60815700 -0.61714600 $END --- OPTIMIZED RHF MO-S --- GENERATED AT 19:03:36 LT 25-NOV-2004 E= -3451.9488783636, E(NUC)= 6456.7851226457 $VEC 1 1 9.96377825E-01-1.13049799E-02 2.01553997E-07 5.48791133E-07 7.74285072E-07 1 2 3.11277451E-02 4.86222042E-06 1.27306404E-06 9.08228748E-06 4.62804227E-03 1 3 1.27364438E-05 9.94616257E-06 2.86565518E-05 2.20005131E-03-8.22887203E-05 1 4-3.22256001E-04-3.79467361E-05 1.22306495E-02 1.21879176E-02 1.22283611E-02 1 5-1.01805846E-06-9.04358982E-07-7.26590454E-07 1.75191044E-03 1.96878313E-03 1 6 1.76385132E-03 4.19227267E-06 4.08265110E-06 3.50896194E-06 1.11371020E-06 1 7-1.00724827E-05 3.58962793E-07 8.18004716E-06 1.44179450E-06 4.90169565E-06 1 8-4.12437917E-07-3.41754096E-05-1.03202986E-05- 8.70619828E-07-4.98814140E-06 ... rest of SCF vectors deleted for brevity. ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=379133&aid=1152456&group_id=23629 ------------------------------------------------------- SF email is sponsored by - The IT Product Guide Read honest & candid reviews on hundreds of IT Products from real users. 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