****************************************** ** PROGRAM: MCSCF ** ** PROGRAM VERSION: 5.5 ** ** DISTRIBUTION VERSION: 5.9.a ** ****************************************** This program allows the csf mixing coefficient and orbital expansion coefficient optimization using the graphical unitary group approach and the exponential operator mcscf method. references: r. shepard and j. simons, ' int. j. quantum chem. symp. 14, 211 (1980). r. shepard, i. shavitt, and j. simons, j. chem. phys. 76, 543 (1982). r. shepard in "ab initio methods in quantum chemistry ii" advances in chemical physics 69, edited by k. p. lawley (wiley, new york, 1987) pp. 63-200. Original autor: Ron Shepard, ANL Later revisions: Michal Dallos, University Vienna This Version of Program MCSCF is Maintained by: Thomas Mueller Juelich Supercomputing Centre (JSC) Institute of Advanced Simulation (IAS) D-52425 Juelich, Germany Email: th.mueller@fz-juelich.de ****************************************** ** PROGRAM: MCSCF ** ** PROGRAM VERSION: 5.4.0.2 ** ** DISTRIBUTION VERSION: 5.9.a ** ****************************************** Workspace allocation information: 393216000 of real*8 words ( 3000.00 MB) of work space has been allocated. user input information: ======== echo of the mcscf input ======== ------------------------------------------------------------------------ &input niter=100, nmiter=50, nciitr=300, tol(3)=1.e-4, tol(2)=1.e-4, tol(1)=1.e-8, NSTATE=0, npath=1,3,9,10,13,17,19,21,-11,12, 2, ncoupl=5, tol(9)=1.e-3, FCIORB= 1,1,20,1,2,20,1,3,20,1,4,20,1,5,20,1,6,20, 1,7,20,1,8,20,1,9,20,1,10,20 NAVST(1) = 4, WAVST(1,1)=1 , WAVST(1,2)=1 , WAVST(1,3)=1 , WAVST(1,4)=1 , &end ------------------------------------------------------------------------ *** Integral file informations *** input integral file : /home/spiridoula/AnnaFCI/Singlet/WORK/aoints Integral file header information: Hermit Integral Program : SIFS version node012.localdoma 12:11:48.648 02-Mar-17 Core type energy values: energy( 1)= 6.666666666667E-01, ietype= -1, core energy of type: Nuc.Rep. total ao core energy = 0.666666667 ****** Basis set information: ****** Number of irreps: 1 Total number of basis functions: 10 irrep no. 1 irrep label A no. of bas.fcions. 10 *** MCSCF optimization procedure parmeters: *** maximum number of mcscf iterations: niter= 100 maximum number of psci micro-iterations: nmiter= 50 maximum r,s subspace dimension allowed: nvrsmx= 30 tol(1)= 1.0000E-08. . . . delta-emc convergence criterion. tol(2)= 1.0000E-04. . . . wnorm convergence criterion. tol(3)= 1.0000E-04. . . . knorm convergence criterion. tol(4)= 1.0000E-08. . . . apxde convergence criterion. tol(5)= 1.0000E-04. . . . small diagonal matrix element tolerance. tol(6)= 1.0000E-06. . . . minimum ci-psci residual norm. tol(7)= 1.0000E-05. . . . maximum ci-psci residual norm. tol(8)= 1.0000E+00. . . . maximum abs(k(xy)) allowed. tol(9)= 1.0000E-03. . . . wnorm coupling tolerance. tol(10)= 0.0000E+00. . . . maximum psci emergency shift parameter. tol(11)= 0.0000E+00. . . . minimum psci emergency shift parameter. tol(12)= 0.0000E+00. . . . increment of psci emergency shift parameter. *** State averaging informations: *** MCSCF calculation performed for 1 DRT. DRT first state no.of aver.states weights 1 ground state 4 0.250 0.250 0.250 0.250 The number of hmc(*) eigenvalues and eigenvectors calculated each iteration per DRT: DRT. no.of eigenv.(=ncol) 1 5 orbital coefficients are optimized for the ground state (nstate=0). Orbitals included in invariant subspaces: symmetry orbital mask 1 1( 1) 20 1 2( 2) 20 1 3( 3) 20 1 4( 4) 20 1 5( 5) 20 1 6( 6) 20 1 7( 7) 20 1 8( 8) 20 1 9( 9) 20 1 10( 10) 20 npath(*) options: 2: orbital-state coupling terms will be included beginning on iteration ncoupl= 5 3: print intermediate timing information. 9: suppress the drt listing. 10: suppress the hmc(*) eigenvector listing. 12: diagonalize the hmc(*) matrix iteratively. nunitv= 1 nciitr=** mxvadd=20 nvcimx=20 rtolci(*),wnorm= 1.0000E-02 1.0000E-02 1.0000E-02 1.0000E-02 1.0000E-02 1.0000E-02 1.0000E-02 1.0000E-02 1.0000E-02 1.0000E-02 1.0000E-02 1.0000E-02 1.0000E-02 1.0000E-02 1.0000E-02 1.0000E-02 1.0000E-02 1.0000E-02 1.0000E-02 1.0000E-02 1.0000E-02 1.0000E-02 1.0000E-02 1.0000E-02 1.0000E-02 1.0000E-02 1.0000E-02 1.0000E-02 1.0000E-02 1.0000E-02 1.0000E-02 1.0000E-02 1.0000E-02 1.0000E-02 1.0000E-02 1.0000E-02 1.0000E-02 1.0000E-02 1.0000E-02 1.0000E-02 1.0000E-02 1.0000E-02 1.0000E-02 1.0000E-02 1.0000E-02 1.0000E-02 1.0000E-02 1.0000E-02 1.0000E-02 1.0000E-02 0.0000E+00 noldv = 0 13: get initial orbitals from the formatted file, mocoef. 17: print the final natural orbitals and occupations. 19: transform the virtual orbitals to diagonalize qvv(*). 21: write out the one- and two- electron density for further use (files:mcd1fl, mcd2fl). ****** DRT info section ****** Informations for the DRT no. 1 DRT file header: title Molecular symmetry group: a Total number of electrons: 2 Spin multiplicity: 1 Number of active orbitals: 10 Number of active electrons: 2 Total number of CSFs: 55 faar: 0 active-active rotations allowed out of: 45 possible. Number of active-double rotations: 0 Number of active-active rotations: 0 Number of double-virtual rotations: 0 Number of active-virtual rotations: 0 lenbfsdef= 131071 lenbfs= 0 number of integrals per class 1:11 (cf adda class 1 (pq|rs): # 1540 class 2 (pq|ri): # 0 class 3 (pq|ia): # 0 class 4 (pi|qa): # 0 class 5 (pq|ra): # 0 class 6 (pq|ij)/(pi|qj): # 0 class 7 (pq|ab): # 0 class 8 (pa|qb): # 0 class 9 p(bp,ai) # 0 class 10p(ai,jp): # 0 class 11p(ai,bj): # 0 Size of orbital-Hessian matrix B: 0 Size of the orbital-state Hessian matrix C: 0 Total size of the state Hessian matrix M: 0 Size of HESSIAN-matrix for quadratic conv.: 0 Source of the initial MO coeficients: Input MO coefficient file: /home/spiridoula/AnnaFCI/Singlet/WORK/mocoef starting mcscf iteration... 1 orbital-state coupling will not be calculated this iteration. *** Starting integral transformation *** module tranlib input parameters: prnopt = 1, chkopt = 0,ortopt = 0, denopt = 0 mapin(1 ) = 1, nsymao = 1, naopsy(1) = 10, freeze(1) = 1 mapout(1) = 1, nsymmo = -1, nmopsy(1) = -1, fsplit = 1 outlab = 0, seward = 0, lumorb = 0, DALTON2 = 0 nextint = 2 LDAMIN = 127, LDAMAX = 64959, LDAINC = 64 LRC1MX = -1, LRC2MX = -1, LRCSCR = 65000 THRESH = 5.0000E-12 [cutoff threshold] module tranlib: workspace lcore= 393215359 inoutp: segmentation information: in-core transformation space, avcinc = 393049567 address segment size, sizesg = 392898081 number of in-core blocks, nincbk = 1 number of out-of-core blocks, noutbk = 0 number of in-core segments, incseg = 1 number of out-of-core segments, outseg = 0 trmain: 544 transformed 1/r12 array elements were written in 1 records. mosort: allocated sort2 space, avc2is= 393077211 available sort2 space, avcisx= 393077464 trial vectors are generated internally. trial vector 1 is unit matrix column 1 ciiter= 14 noldhv= 6 noldv= 6 Eigenvalues of the hmc(*) matrix total energy electronic energy residual norm rtolci(*) 1* -2.9002942384 -3.5669609051 0.0000000103 0.0000010000 2 -2.4388388685 -3.1055055352 0.0000000085 0.0000010000 3 -1.7368126127 -2.4034792793 0.0000000580 0.0000010000 4 -1.1626764254 -1.8293430921 0.0000003392 0.0000010000 5 -1.0542080370 -1.7208747036 0.0001200382 0.0100000000 *** error *** orthot: na,nb= 0 1 bummer (fatal):orthot: argument error 0