Units accessed through ZIO and opened in FILEOP ----------------------------------------------- Name Extension Comment IO_AMAT amat Temporary storage for analytic Hessian IO_AOINTS aoints Output: title, symmetry information, Nuclear repulsion energy, unit matrix (overlap), one electron hamiltonian, 2 electron integrals IO_BVEC bvec Used in geometry optimization IO_CI_MATRICES cimat This holds the CI coefficients, CI matrix and CI overlap matrix in the rumer CI. See subroutine VBINO. IO_CON con Current connection info (output) IO_CPY cpx Used in geometry optimization IO_CPY cpy Used in geometry optimization IO_CPZ cpz Used in geometry optimization IO_DENSEXT densext See IO_SCF_DENSITY IO_DOC smry Geometry optimization summary IO_GRAD grad Gradients in update and step. IO_INTFORCE intforce Forces in internal coordinates IO_ITP7 itp7 Used in Rumer C.I. via WRTPRP IO_IUNTHE iunthe Used in Spin-orbit calculations via WRTPRP IO_MOMENTS moments Dipole, quadrupole, and higher moments in various basis sets; also a matrix called 'TRANSF C' IO_OPTPOL optpol Old point, gradient, and Hessian in geometry optimization; Temporary storage in polarizabilities (POLIZ-DENA-DENB) IO_PART_TRANS part_trn Used in htrn, zdotrn and hlftrn to store partially formed Fock matrices and integral transformation IO_RUMER rumer Used in various (not necessarily Rumer) C.I. subroutines. IO_ROHF_MATRICES rohf_mat Used in fillfr to store open-shell Fock matrices. IO_SAVE save Temporary storage for analytic Hessian IO_SCF_DENSITY scf_den Extrapolated densities for SCF; with unit IO_DENSEXT IO_SCF_MATRICES scfmat Weighted overlap, Overlap, S**-1/2, One electron matrix, first Fock operator, second Fock op, etc IO_1SETDOT setdot Temporary storage for analytic Hessian IO_2SETDOT setdot Temporary storage for analytic Hessian IO_TRNDEN trnden Unit for TRNDEN (read in INDENS): stores densities IO_UVEC uvec Used in geometry optimization IO_VEC_DEN vecden Vectors and densities for SCF IO_XINDO xindo Used in XINDO and ab-initio to hold the density matrices in the overlapping basis, closed-shell (RHF) or closed shell than alpha (UHF), or closed-shell, first open-shell, second open-shell, etc. (ROHF) These are followed by the appropriate m.o. coefficient matrices. Units held local to particular subroutines ------------------------------------------ Name Filename Subroutine & comments IO_1BWUB ONAME.1bwub pele, bwub: intermediate storage pelefr, bwubfr: intermediate storage IO_2BWUB ONAME.2bwub pele, bwub: intermediate storage pelefr, cphf1: intermediate storage IO_3BWUB ONAME.3bwub pele, bwub, schmid: intermediate storage pelefr, bwubfr: intermediate storage IO_CI_SYM ONAME.ci_sym sketch & cibonds: store intermediate infor- mation for CI with symmetry IO_CPHF ONAME.cphf pelefr, cphf1: intermediate storage IO_DRTDAT (various) drtdat; various output files IO_HYPER(1..3) ONAME.hyper1,2,3 pele, pelefr, hymodip, cphf1. Occ-occ and virt-virt dipoles with labels IO_OCCDIP ONAME.occdip pele, pelefr, hymodip, cphf1. Occ-virt dipoles IO_PELE ONAME.pele pele, hyper: intermediate storage IO_PRPA ONAME_rpa.DAT prpa IO_SELFEN ONAME_sel.DAT selfen IO_2SHG2 ONAME.2shg2 spectr, shg4 (shg2.f) : exchange codetors between these subroutines. IO_SOLVFILE SOLNAM_solvent.file confin: write solvent data for dispersion trnmom: write solvent data for dispersion cidisp: read solvent data for dispersion IO_SYMORB - Used in symmk (symorb.f) but never actually accessed. Not clear.