diff --git a/QA/doafewqmtests.mpi b/QA/doafewqmtests.mpi index a1dae1f5ca..6285fbd1b7 100755 --- a/QA/doafewqmtests.mpi +++ b/QA/doafewqmtests.mpi @@ -55,3 +55,6 @@ fi ./runtests.mpi.unix procs $np h2o2-response-uhf-damping ./runtests.mpi.unix procs $np h2o2-prop-notrans # +#--- relativity tests +./runtests.mpi.unix procs $np x2c-h2se +# diff --git a/QA/tests/x2c-h2se/x2c-h2se.nw b/QA/tests/x2c-h2se/x2c-h2se.nw new file mode 100644 index 0000000000..b0e8924c13 --- /dev/null +++ b/QA/tests/x2c-h2se/x2c-h2se.nw @@ -0,0 +1,159 @@ +echo +start testjob +title efgjob + +memory total 2000 mb stack 1000 mb + +geometry noautoz units bohr nocenter +symmetry c1 +Se 0.0000 0.0000 0.0564 +H 0.0000 1.0575 -0.9594 +H 0.0000 -1.0575 -0.9594 +end + +BASIS "ao basis" spherical PRINT +# Sapporo-DZP uncontracted +#BASIS SET: (4s,3p) -> [4s,3p] +H S + 13.0107003 1.00000000E+00 +H S + 1.9622571 1.00000000E+00 +H S + 0.4445380 1.00000000E+00 +H S + 0.1219496 1.00000000E+00 +H P + 2.8606730 1.00000000E+00 +H P + 0.8881900 1.00000000E+00 +H P + 0.3037760 1.00000000E+00 +#BASIS SET: (17s,14p,9d) -> [17s,14p,9d] +Se S + 241498.6382409 1.00000000E+00 +Se S + 36223.7408736 1.00000000E+00 +Se S + 8243.4547006 1.00000000E+00 +Se S + 2332.0080828 1.00000000E+00 +Se S + 760.4702669 1.00000000E+00 +Se S + 578.5796313 1.00000000E+00 +Se S + 272.0485848 1.00000000E+00 +Se S + 179.7486759 1.00000000E+00 +Se S + 100.7295011 1.00000000E+00 +Se S + 28.6642790 1.00000000E+00 +Se S + 19.9031660 1.00000000E+00 +Se S + 11.8693555 1.00000000E+00 +Se S + 3.3851284 1.00000000E+00 +Se S + 2.0728541 1.00000000E+00 +Se S + 1.4483918 1.00000000E+00 +Se S + 0.3352235 1.00000000E+00 +Se S + 0.1251479 1.00000000E+00 +Se P + 4987.1768459 1.00000000E+00 +Se P + 1182.1765262 1.00000000E+00 +Se P + 381.9907152 1.00000000E+00 +Se P + 144.3524457 1.00000000E+00 +Se P + 59.8682607 1.00000000E+00 +Se P + 54.3041566 1.00000000E+00 +Se P + 26.1507531 1.00000000E+00 +Se P + 11.1948834 1.00000000E+00 +Se P + 7.9587015 1.00000000E+00 +Se P + 3.3433343 1.00000000E+00 +Se P + 1.3700986 1.00000000E+00 +Se P + 0.5441071 1.00000000E+00 +Se P + 0.2107083 1.00000000E+00 +Se P + 0.0794330 1.00000000E+00 +Se D + 237.0548228 1.00000000E+00 +Se D + 70.8504951 1.00000000E+00 +Se D + 26.4912435 1.00000000E+00 +Se D + 10.9539115 1.00000000E+00 +Se D + 4.6411645 1.00000000E+00 +Se D + 1.9254421 1.00000000E+00 +Se D + 0.7322816 1.00000000E+00 +Se D + 0.5653420 1.00000000E+00 +Se D + 0.2082120 1.00000000E+00 +End + +charge 0 + +relativistic +x2c on +#zora on +#douglas-kroll on +zora:cutoff_EFG 1d-10 +zora:cutoff 1d-30 +#clight 1e6 +clight 137.0359895 +end + +set lindep:n_dep 0 + +# set dft:no_prune T +set dft:tol_rho 1d-30 +set int:cando_txs f +set dft:job_grid_acc 1d-20 + +dft +grid xfine +direct +#xc slater 1.0 becke88 nonlocal 1.0 lyp 1.0 +xc hfexch +convergence energy 1d-10 +iterations 50 +#print "quadrature" +end + +set lindep:n_dep 0 + + +#set sodft:scalar true + +#set sodft:spinprojection 0. 0. 1. +#set sodft:collinear true +#set sodft:bfield 0. 1e-4 0. +#set sodft:xcallinone T +#set sodft:alternativexc T +set sodft:debugenergy T +#set sodft:x2c T +set x2c:analyticpvp T +#set x2c:efg T + +task dft + diff --git a/QA/tests/x2c-h2se/x2c-h2se.out b/QA/tests/x2c-h2se/x2c-h2se.out new file mode 100644 index 0000000000..70d0412dd8 --- /dev/null +++ b/QA/tests/x2c-h2se/x2c-h2se.out @@ -0,0 +1,1981 @@ +running on 8 processors + argument 1 = h2se.nw + + + +============================== echo of input deck ============================== +echo +start testjob +title efgjob + +memory total 2000 mb stack 1000 mb + +geometry noautoz units bohr nocenter +symmetry c1 +Se 0.0000 0.0000 0.0564 +H 0.0000 1.0575 -0.9594 +H 0.0000 -1.0575 -0.9594 +end + +BASIS "ao basis" spherical PRINT +# Sapporo-DZP uncontracted +#BASIS SET: (4s,3p) -> [4s,3p] +H S + 13.0107003 1.00000000E+00 +H S + 1.9622571 1.00000000E+00 +H S + 0.4445380 1.00000000E+00 +H S + 0.1219496 1.00000000E+00 +H P + 2.8606730 1.00000000E+00 +H P + 0.8881900 1.00000000E+00 +H P + 0.3037760 1.00000000E+00 +#BASIS SET: (17s,14p,9d) -> [17s,14p,9d] +Se S + 241498.6382409 1.00000000E+00 +Se S + 36223.7408736 1.00000000E+00 +Se S + 8243.4547006 1.00000000E+00 +Se S + 2332.0080828 1.00000000E+00 +Se S + 760.4702669 1.00000000E+00 +Se S + 578.5796313 1.00000000E+00 +Se S + 272.0485848 1.00000000E+00 +Se S + 179.7486759 1.00000000E+00 +Se S + 100.7295011 1.00000000E+00 +Se S + 28.6642790 1.00000000E+00 +Se S + 19.9031660 1.00000000E+00 +Se S + 11.8693555 1.00000000E+00 +Se S + 3.3851284 1.00000000E+00 +Se S + 2.0728541 1.00000000E+00 +Se S + 1.4483918 1.00000000E+00 +Se S + 0.3352235 1.00000000E+00 +Se S + 0.1251479 1.00000000E+00 +Se P + 4987.1768459 1.00000000E+00 +Se P + 1182.1765262 1.00000000E+00 +Se P + 381.9907152 1.00000000E+00 +Se P + 144.3524457 1.00000000E+00 +Se P + 59.8682607 1.00000000E+00 +Se P + 54.3041566 1.00000000E+00 +Se P + 26.1507531 1.00000000E+00 +Se P + 11.1948834 1.00000000E+00 +Se P + 7.9587015 1.00000000E+00 +Se P + 3.3433343 1.00000000E+00 +Se P + 1.3700986 1.00000000E+00 +Se P + 0.5441071 1.00000000E+00 +Se P + 0.2107083 1.00000000E+00 +Se P + 0.0794330 1.00000000E+00 +Se D + 237.0548228 1.00000000E+00 +Se D + 70.8504951 1.00000000E+00 +Se D + 26.4912435 1.00000000E+00 +Se D + 10.9539115 1.00000000E+00 +Se D + 4.6411645 1.00000000E+00 +Se D + 1.9254421 1.00000000E+00 +Se D + 0.7322816 1.00000000E+00 +Se D + 0.5653420 1.00000000E+00 +Se D + 0.2082120 1.00000000E+00 +End + +charge 0 + +relativistic +x2c on +#zora on +#douglas-kroll on +zora:cutoff_EFG 1d-10 +zora:cutoff 1d-30 +#clight 1e6 +clight 137.0359895 +end + +set lindep:n_dep 0 + +# set dft:no_prune T +set dft:tol_rho 1d-30 +set int:cando_txs f +set dft:job_grid_acc 1d-20 + +dft +grid xfine +direct +#xc slater 1.0 becke88 nonlocal 1.0 lyp 1.0 +xc hfexch +convergence energy 1d-10 +iterations 50 +#print "quadrature" +end + +set lindep:n_dep 0 + + +#set sodft:scalar true + +#set sodft:spinprojection 0. 0. 1. +#set sodft:collinear true +#set sodft:bfield 0. 1e-4 0. +#set sodft:xcallinone T +#set sodft:alternativexc T +set sodft:debugenergy T +#set sodft:x2c T +set x2c:analyticpvp T +#set x2c:efg T + +task dft + +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 7.0.1 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2020 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = ja31 + program = /home/workspace/jochena/nwchem/github-own/bin/LINUX64/nwchem + date = Tue Mar 29 15:25:05 2022 + + compiled = Tue_Mar_29_15:24:31_2022 + source = /home/workspace/jochena/nwchem/github-own + nwchem branch = 7.0.0 + nwchem revision = nwchem_on_git-3781-g48a39837f5 + ga revision = 5.8.1 + use scalapack = T + input = h2se.nw + prefix = testjob. + data base = ./testjob.db + status = startup + nproc = 8 + time left = -1s + + + + Memory information + ------------------ + + heap = 43690666 doubles = 333.3 Mbytes + stack = 131071999 doubles = 1000.0 Mbytes + global = 87381333 doubles = 666.7 Mbytes (distinct from heap & stack) + total = 262143998 doubles = 2000.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = /tmp + + + + + NWChem Input Module + ------------------- + + + efgjob + ------ + Turning off AUTOSYM since + SYMMETRY directive was detected! + + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Se 34.0000 0.00000000 0.00000000 0.05640000 + 2 H 1.0000 0.00000000 1.05750000 -0.95940000 + 3 H 1.0000 0.00000000 -1.05750000 -0.95940000 + + Atomic Mass + ----------- + + Se 78.918300 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 46.8467471364 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -0.0012000000 + + + XYZ format geometry + ------------------- + 3 + geometry + Se 0.00000000 0.00000000 0.02984560 + H 0.00000000 0.55960494 -0.50769265 + H 0.00000000 -0.55960494 -0.50769265 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | a.u. + ------------------------------------------------------------------------------ + 2 H | 1 Se | 1.46634 | 1.46634 + 3 H | 1 Se | 1.46634 | 1.46634 + ------------------------------------------------------------------------------ + number of included internuclear distances: 2 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 Se | 3 H | 92.30 + ------------------------------------------------------------------------------ + number of included internuclear angles: 1 + ============================================================================== + + + + library name resolved from: environment + library file name is: < + /home/workspace/jochena/nwchem/github-own/src/basis/libraries/> + + Basis "ao basis" -> "" (spherical) + ----- + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.30107003E+01 1.000000 + + 2 S 1.96225710E+00 1.000000 + + 3 S 4.44538000E-01 1.000000 + + 4 S 1.21949600E-01 1.000000 + + 5 P 2.86067300E+00 1.000000 + + 6 P 8.88190000E-01 1.000000 + + 7 P 3.03776000E-01 1.000000 + + Se (Selenium) + ------------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 2.41498638E+05 1.000000 + + 2 S 3.62237409E+04 1.000000 + + 3 S 8.24345470E+03 1.000000 + + 4 S 2.33200808E+03 1.000000 + + 5 S 7.60470267E+02 1.000000 + + 6 S 5.78579631E+02 1.000000 + + 7 S 2.72048585E+02 1.000000 + + 8 S 1.79748676E+02 1.000000 + + 9 S 1.00729501E+02 1.000000 + + 10 S 2.86642790E+01 1.000000 + + 11 S 1.99031660E+01 1.000000 + + 12 S 1.18693555E+01 1.000000 + + 13 S 3.38512840E+00 1.000000 + + 14 S 2.07285410E+00 1.000000 + + 15 S 1.44839180E+00 1.000000 + + 16 S 3.35223500E-01 1.000000 + + 17 S 1.25147900E-01 1.000000 + + 18 P 4.98717685E+03 1.000000 + + 19 P 1.18217653E+03 1.000000 + + 20 P 3.81990715E+02 1.000000 + + 21 P 1.44352446E+02 1.000000 + + 22 P 5.98682607E+01 1.000000 + + 23 P 5.43041566E+01 1.000000 + + 24 P 2.61507531E+01 1.000000 + + 25 P 1.11948834E+01 1.000000 + + 26 P 7.95870150E+00 1.000000 + + 27 P 3.34333430E+00 1.000000 + + 28 P 1.37009860E+00 1.000000 + + 29 P 5.44107100E-01 1.000000 + + 30 P 2.10708300E-01 1.000000 + + 31 P 7.94330000E-02 1.000000 + + 32 D 2.37054823E+02 1.000000 + + 33 D 7.08504951E+01 1.000000 + + 34 D 2.64912435E+01 1.000000 + + 35 D 1.09539115E+01 1.000000 + + 36 D 4.64116450E+00 1.000000 + + 37 D 1.92544210E+00 1.000000 + + 38 D 7.32281600E-01 1.000000 + + 39 D 5.65342000E-01 1.000000 + + 40 D 2.08212000E-01 1.000000 + + + + Summary of "ao basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H user specified 7 13 4s3p + Se user specified 40 104 17s14p9d + + + +The speed of light used in the relativistic calculations is 0.1370360E+03au. + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + efgjob + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H user specified 7 13 4s3p + Se user specified 40 104 17s14p9d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + itol2e modified to match energy + convergence criterion. + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 130 + number of shells: 54 + Convergence on energy requested: 1.00D-10 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-30 + AO Gaussian exp screening on grid/accAOfunc: 23 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-11 + + dft: using X2C + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2400.80916852 + allocating g_x2c 130 + calling calc_x2c_1e_scalar + entering x2c_1e_scalar + x2c_1e_scalar: nu, nc = 130 130 + x2c INFO: Assuming that the AO basis is fully uncontracted + x2c_1e_scalar: T,V,S done + g_densu, g_dens(1) = -993 -993 + x2c_1e_scalar: debug S: + x2c_1e_scalar: tr(P * S) : 0.3600000E+02 + x2c_1e_scalar: debug T: + x2c_1e_scalar: tr(P * T) : 0.2400634E+04 + x2c_1e_scalar: debug V: + x2c_1e_scalar: tr(P * V) : -0.5830261E+04 + x2c_1e_scalar: 1e energy : -0.3429627E+04 + x2c_1e_scalar: calculating analytic p.Vp integrals + x2c_1e_scalar: skipping numerical W integrals + calling ga_diag + calling ma_solve + largest element in A'X'-B': 4.813927034774679E-013 + leaving x2c_1e_scalar + + Forcing the number of linearly dependent vectors to be 0 + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2400.80916852 + + Non-variational initial energy + ------------------------------ + + Total energy = -2402.169554 + 1-e energy = -3429.626958 + 2-e energy = 980.610657 + HOMO = -0.372787 + LUMO = 0.137600 + + Time after variat. SCF: 0.9 + Time prior to 1st pass: 0.9 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 43.69 43689346 + Stack Space remaining (MW): 131.07 131071180 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2421.3969694110 -2.47D+03 4.02D-03 3.72D+05 1.6 + d= 0,ls=0.0,diis 2 -2427.6812208550 -6.28D+00 1.12D-03 3.36D+00 2.2 + d= 0,ls=0.0,diis 3 -2427.6901508037 -8.93D-03 7.13D-04 4.38D-01 2.8 + d= 0,ls=0.0,diis 4 -2427.6958611175 -5.71D-03 2.06D-04 3.53D-02 3.6 + d= 0,ls=0.0,diis 5 -2427.6964931157 -6.32D-04 7.23D-05 8.11D-05 4.3 + Resetting Diis + d= 0,ls=0.0,diis 6 -2427.6965058454 -1.27D-05 2.86D-05 4.54D-06 5.0 + d= 0,ls=0.0,diis 7 -2427.6965071485 -1.30D-06 2.27D-06 4.56D-08 5.8 + d= 0,ls=0.0,diis 8 -2427.6965071597 -1.12D-08 1.37D-06 7.21D-09 6.5 + d= 0,ls=0.0,diis 9 -2427.6965071618 -2.04D-09 2.87D-07 1.44D-09 7.2 + d= 0,ls=0.0,diis 10 -2427.6965071619 -1.43D-10 1.18D-07 8.42D-11 8.0 + d= 0,ls=0.0,diis 11 -2427.6965071619 -9.55D-12 2.57D-08 3.21D-12 8.7 + + + Total DFT energy = -2427.696507161947 + One electron energy = -3469.058562893229 + Coulomb energy = 1082.665174093308 + Exchange-Corr. energy = -88.149865498388 + Nuclear repulsion energy = 46.846747136363 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 7.8s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-4.680334D+02 + MO Center= -1.6D-18, -3.7D-18, 3.0D-02, r^2= 7.2D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.415947 1 Se s 5 0.265356 1 Se s + 9 0.246577 1 Se s 4 0.108624 1 Se s + 8 0.045323 1 Se s 3 0.033760 1 Se s + + Vector 2 Occ=2.000000D+00 E=-6.234711D+01 + MO Center= -1.2D-14, 6.0D-15, 3.0D-02, r^2= 1.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.629405 1 Se s 12 0.471171 1 Se s + 7 -0.142819 1 Se s 8 -0.137550 1 Se s + 5 -0.087133 1 Se s 9 -0.060587 1 Se s + 4 -0.038073 1 Se s 6 -0.036154 1 Se s + 13 0.026195 1 Se s + + Vector 3 Occ=2.000000D+00 E=-5.466271D+01 + MO Center= -1.2D-17, 1.3D-15, 3.0D-02, r^2= 1.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.425478 1 Se py 31 0.352836 1 Se py + 40 0.193454 1 Se py 28 0.161184 1 Se py + 25 0.048693 1 Se py + + Vector 4 Occ=2.000000D+00 E=-5.466202D+01 + MO Center= 1.5D-13, -6.2D-15, 3.0D-02, r^2= 1.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.425531 1 Se pz 32 0.352957 1 Se pz + 41 0.193302 1 Se pz 29 0.161181 1 Se pz + 26 0.048694 1 Se pz + + Vector 5 Occ=2.000000D+00 E=-5.465902D+01 + MO Center= -1.4D-13, 1.0D-17, 3.0D-02, r^2= 1.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.425752 1 Se px 30 0.353416 1 Se px + 39 0.192761 1 Se px 27 0.161166 1 Se px + 24 0.048697 1 Se px + + Vector 6 Occ=2.000000D+00 E=-9.270976D+00 + MO Center= -1.9D-15, -2.1D-14, 2.0D-02, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.870209 1 Se s 15 0.458518 1 Se s + 10 -0.317162 1 Se s 11 -0.236364 1 Se s + 12 -0.229605 1 Se s 14 -0.084568 1 Se s + 8 0.078056 1 Se s 7 0.047577 1 Se s + 5 0.032114 1 Se s + + Vector 7 Occ=2.000000D+00 E=-6.802535D+00 + MO Center= 8.1D-16, 8.5D-14, 2.4D-02, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.587763 1 Se py 43 0.336194 1 Se py + 49 0.260984 1 Se py 37 -0.169806 1 Se py + 31 -0.112122 1 Se py 40 -0.072484 1 Se py + 28 -0.069614 1 Se py 34 -0.055282 1 Se py + + Vector 8 Occ=2.000000D+00 E=-6.794232D+00 + MO Center= -1.5D-13, -7.0D-14, 3.4D-02, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.588352 1 Se pz 44 0.336108 1 Se pz + 50 0.259821 1 Se pz 38 -0.169915 1 Se pz + 32 -0.112283 1 Se pz 41 -0.072280 1 Se pz + 29 -0.069631 1 Se pz 35 -0.055150 1 Se pz + 13 0.033863 1 Se s + + Vector 9 Occ=2.000000D+00 E=-6.751616D+00 + MO Center= 1.5D-13, 1.8D-16, 2.7D-02, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.591024 1 Se px 42 0.338638 1 Se px + 48 0.257057 1 Se px 36 -0.170396 1 Se px + 30 -0.112321 1 Se px 39 -0.073170 1 Se px + 27 -0.069922 1 Se px 33 -0.055863 1 Se px + + Vector 10 Occ=2.000000D+00 E=-2.709301D+00 + MO Center= -1.2D-15, 2.6D-16, 1.7D-02, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 81 0.391548 1 Se d -1 86 0.342131 1 Se d -1 + 76 0.271265 1 Se d -1 71 0.113834 1 Se d -1 + 91 0.108971 1 Se d -1 106 -0.047300 2 H s + 119 0.047300 3 H s 107 -0.038116 2 H s + 120 0.038116 3 H s 66 0.028761 1 Se d -1 + + Vector 11 Occ=2.000000D+00 E=-2.656884D+00 + MO Center= 1.5D-15, 8.0D-15, 2.8D-02, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 82 0.287613 1 Se d 0 84 0.277661 1 Se d 2 + 87 0.249907 1 Se d 0 89 0.239765 1 Se d 2 + 77 0.200351 1 Se d 0 79 0.192705 1 Se d 2 + 92 0.104943 1 Se d 0 94 0.092128 1 Se d 2 + 72 0.083846 1 Se d 0 74 0.080820 1 Se d 2 + + Vector 12 Occ=2.000000D+00 E=-2.643653D+00 + MO Center= 4.2D-15, -5.8D-15, 2.5D-02, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 -0.286751 1 Se d 2 82 0.277843 1 Se d 0 + 89 -0.245739 1 Se d 2 87 0.238705 1 Se d 0 + 79 -0.198896 1 Se d 2 77 0.193002 1 Se d 0 + 92 0.094086 1 Se d 0 94 -0.090232 1 Se d 2 + 74 -0.083475 1 Se d 2 72 0.080932 1 Se d 0 + + Vector 13 Occ=2.000000D+00 E=-2.634929D+00 + MO Center= -3.1D-15, -7.9D-16, 2.9D-02, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 0.401762 1 Se d -2 85 0.345294 1 Se d -2 + 75 0.279302 1 Se d -2 90 0.137806 1 Se d -2 + 70 0.117068 1 Se d -2 65 0.029598 1 Se d -2 + + Vector 14 Occ=2.000000D+00 E=-2.631187D+00 + MO Center= -1.5D-15, -1.8D-15, 3.1D-02, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 0.401974 1 Se d 1 88 0.344976 1 Se d 1 + 78 0.279426 1 Se d 1 93 0.137531 1 Se d 1 + 73 0.117135 1 Se d 1 68 0.029613 1 Se d 1 + + Vector 15 Occ=2.000000D+00 E=-1.196687D+00 + MO Center= -3.9D-14, -2.5D-13, -3.5D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.466182 1 Se s 13 -0.308840 1 Se s + 107 0.247926 2 H s 120 0.247926 3 H s + 14 -0.238111 1 Se s 106 0.118311 2 H s + 119 0.118311 3 H s 47 0.104764 1 Se pz + 11 0.098622 1 Se s 10 0.087389 1 Se s + + Vector 16 Occ=2.000000D+00 E=-6.815117D-01 + MO Center= 1.7D-14, 1.4D-13, -2.7D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 0.370926 2 H s 120 -0.370926 3 H s + 52 0.256805 1 Se py 46 -0.226912 1 Se py + 108 0.204886 2 H s 121 -0.204886 3 H s + 55 0.203365 1 Se py 106 0.131770 2 H s + 119 -0.131770 3 H s 43 -0.104971 1 Se py + + Vector 17 Occ=2.000000D+00 E=-4.946048D-01 + MO Center= -1.4D-13, 2.5D-13, 4.0D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.383340 1 Se s 17 0.378330 1 Se s + 56 0.368116 1 Se pz 53 0.295343 1 Se pz + 47 -0.201711 1 Se pz 107 -0.171053 2 H s + 120 -0.171053 3 H s 59 0.151493 1 Se pz + 13 -0.114278 1 Se s 44 -0.093726 1 Se pz + + Vector 18 Occ=2.000000D+00 E=-3.815819D-01 + MO Center= 1.6D-13, -3.9D-14, -3.5D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.490706 1 Se px 51 0.348108 1 Se px + 57 0.264019 1 Se px 45 -0.202170 1 Se px + 42 -0.092498 1 Se px 48 -0.060179 1 Se px + 36 0.043057 1 Se px 115 0.030335 2 H px + 128 0.030335 3 H px 30 0.029482 1 Se px + + Vector 19 Occ=0.000000D+00 E= 1.690231D-01 + MO Center= 2.7D-14, 2.8D-11, 6.8D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 2.910725 2 H s 121 -2.910725 3 H s + 58 -2.435010 1 Se py 96 -0.335684 1 Se d -1 + 101 0.295543 1 Se d -1 107 0.264355 2 H s + 120 -0.264355 3 H s 91 0.255224 1 Se d -1 + 55 -0.215335 1 Se py 52 -0.082114 1 Se py + + Vector 20 Occ=0.000000D+00 E= 1.899057D-01 + MO Center= 3.3D-13, -3.6D-11, -3.4D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 7.626691 1 Se s 108 -4.619589 2 H s + 121 -4.619589 3 H s 16 2.062963 1 Se s + 59 -1.594932 1 Se pz 56 -1.451238 1 Se pz + 107 -0.887824 2 H s 120 -0.887824 3 H s + 116 0.439474 2 H py 129 -0.439474 3 H py + + Vector 21 Occ=0.000000D+00 E= 2.172408D-01 + MO Center= -1.2D-13, 1.4D-13, 3.3D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.660056 1 Se s 59 -2.003469 1 Se pz + 16 -1.386706 1 Se s 108 -1.160032 2 H s + 121 -1.160032 3 H s 56 0.736387 1 Se pz + 14 -0.627412 1 Se s 15 0.565404 1 Se s + 107 0.345306 2 H s 120 0.345306 3 H s + + Vector 22 Occ=0.000000D+00 E= 2.755836D-01 + MO Center= -1.3D-13, 3.3D-14, 5.6D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 1.539524 1 Se px 54 -1.357387 1 Se px + 45 0.184422 1 Se px 51 0.113419 1 Se px + 48 -0.103144 1 Se px 103 -0.088048 1 Se d 1 + 115 0.055355 2 H px 128 0.055355 3 H px + 30 -0.052781 1 Se px 39 0.050854 1 Se px + + Vector 23 Occ=0.000000D+00 E= 2.995167D-01 + MO Center= -2.6D-14, 7.6D-12, -8.2D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 4.533203 2 H s 121 -4.533203 3 H s + 55 -2.303622 1 Se py 107 1.143976 2 H s + 120 -1.143976 3 H s 58 -0.827660 1 Se py + 96 0.679403 1 Se d -1 116 -0.514283 2 H py + 129 -0.514283 3 H py 52 -0.508588 1 Se py + + Vector 24 Occ=0.000000D+00 E= 3.956653D-01 + MO Center= -3.5D-14, 3.2D-14, -2.5D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.560316 1 Se s 104 0.938823 1 Se d 2 + 56 -0.846181 1 Se pz 99 -0.647000 1 Se d 2 + 102 0.595141 1 Se d 0 94 0.565439 1 Se d 2 + 108 -0.517369 2 H s 121 -0.517369 3 H s + 16 -0.296225 1 Se s 107 -0.291708 2 H s + + Vector 25 Occ=0.000000D+00 E= 4.177548D-01 + MO Center= -2.3D-14, -1.2D-13, 8.9D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.085588 1 Se d 0 17 -0.970223 1 Se s + 97 -0.722470 1 Se d 0 92 0.621590 1 Se d 0 + 56 0.439441 1 Se pz 108 0.305056 2 H s + 121 0.305056 3 H s 104 -0.272702 1 Se d 2 + 99 0.253899 1 Se d 2 94 -0.236687 1 Se d 2 + + Vector 26 Occ=0.000000D+00 E= 4.221146D-01 + MO Center= -2.3D-13, 4.5D-13, 2.5D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 1.160562 1 Se d -2 95 -0.762558 1 Se d -2 + 90 0.665269 1 Se d -2 85 -0.119581 1 Se d -2 + 75 -0.057355 1 Se d -2 80 -0.049134 1 Se d -2 + 112 0.043786 2 H px 125 -0.043786 3 H px + 115 -0.030743 2 H px 128 0.030743 3 H px + + Vector 27 Occ=0.000000D+00 E= 4.268975D-01 + MO Center= -3.7D-14, -4.5D-13, 6.7D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 1.199832 1 Se d 1 98 -0.754378 1 Se d 1 + 93 0.658238 1 Se d 1 88 -0.118052 1 Se d 1 + 57 0.088414 1 Se px 115 -0.087508 2 H px + 128 -0.087508 3 H px 78 -0.056183 1 Se d 1 + 83 -0.047575 1 Se d 1 112 0.045111 2 H px + + Vector 28 Occ=0.000000D+00 E= 5.190168D-01 + MO Center= 2.3D-13, 7.9D-13, 2.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 6.173261 2 H s 121 -6.173261 3 H s + 58 -2.809415 1 Se py 101 1.451802 1 Se d -1 + 55 -1.030773 1 Se py 91 0.534252 1 Se d -1 + 96 -0.477618 1 Se d -1 117 0.388386 2 H pz + 130 -0.388386 3 H pz 107 0.352204 2 H s + + Vector 29 Occ=0.000000D+00 E= 7.679420D-01 + MO Center= -1.3D-13, -1.2D-12, 1.4D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 13.874985 1 Se s 108 -6.157995 2 H s + 121 -6.157995 3 H s 56 -2.365007 1 Se pz + 59 -2.180038 1 Se pz 16 -1.490699 1 Se s + 107 -1.377902 2 H s 120 -1.377902 3 H s + 15 1.346090 1 Se s 14 -1.258469 1 Se s + + Vector 30 Occ=0.000000D+00 E= 8.749452D-01 + MO Center= -1.5D-14, 7.6D-13, -3.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 3.805432 1 Se s 17 2.711178 1 Se s + 116 2.031199 2 H py 129 -2.031199 3 H py + 108 -1.920202 2 H s 121 -1.920202 3 H s + 56 -1.854306 1 Se pz 104 1.131340 1 Se d 2 + 107 -1.103102 2 H s 120 -1.103102 3 H s + + Vector 31 Occ=0.000000D+00 E= 8.831226D-01 + MO Center= 5.2D-15, -3.2D-12, -3.4D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 101 1.930709 1 Se d -1 117 -1.707250 2 H pz + 130 1.707250 3 H pz 96 -1.190367 1 Se d -1 + 91 0.950556 1 Se d -1 116 0.737924 2 H py + 129 0.737924 3 H py 52 0.410436 1 Se py + 58 -0.342218 1 Se py 55 -0.288890 1 Se py + + Vector 32 Occ=0.000000D+00 E= 9.498025D-01 + MO Center= -3.2D-14, 2.3D-12, -2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 115 2.069637 2 H px 128 -2.069637 3 H px + 100 -1.640675 1 Se d -2 112 -0.153884 2 H px + 125 0.153884 3 H px 90 0.119317 1 Se d -2 + 95 -0.102613 1 Se d -2 109 0.039141 2 H px + 122 -0.039141 3 H px + + Vector 33 Occ=0.000000D+00 E= 9.841964D-01 + MO Center= 2.6D-14, -2.4D-12, -3.1D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 3.958874 1 Se px 115 -2.474379 2 H px + 128 -2.474379 3 H px 103 1.856753 1 Se d 1 + 57 -0.370045 1 Se px 51 -0.181128 1 Se px + 112 0.178524 2 H px 125 0.178524 3 H px + 93 -0.162944 1 Se d 1 98 0.143851 1 Se d 1 + + Vector 34 Occ=0.000000D+00 E= 9.951332D-01 + MO Center= -2.2D-14, -1.5D-12, -4.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 7.208370 1 Se s 117 -2.903596 2 H pz + 130 -2.903596 3 H pz 102 -2.129369 1 Se d 0 + 107 -2.092352 2 H s 120 -2.092352 3 H s + 15 -1.675838 1 Se s 14 1.654305 1 Se s + 56 1.070493 1 Se pz 53 -0.906414 1 Se pz + + Vector 35 Occ=0.000000D+00 E= 1.040337D+00 + MO Center= -3.5D-15, -3.1D-11, -5.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 3.018724 2 H py 129 3.018724 3 H py + 108 -2.267077 2 H s 121 2.267078 3 H s + 107 -1.543428 2 H s 120 1.543428 3 H s + 96 -1.274034 1 Se d -1 55 -1.066328 1 Se py + 101 0.872384 1 Se d -1 52 0.731271 1 Se py + + Vector 36 Occ=0.000000D+00 E= 1.043813D+00 + MO Center= 2.2D-14, 2.6D-11, -1.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 -5.653918 1 Se pz 16 5.295061 1 Se s + 17 4.284091 1 Se s 107 -4.227368 2 H s + 120 -4.227368 3 H s 108 -1.762025 2 H s + 121 -1.762025 3 H s 102 1.727587 1 Se d 0 + 15 -1.334062 1 Se s 14 1.165994 1 Se s + + Vector 37 Occ=0.000000D+00 E= 1.062429D+00 + MO Center= 2.0D-15, 1.0D-11, -6.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 6.539579 1 Se py 108 -5.078268 2 H s + 121 5.078268 3 H s 107 -4.547819 2 H s + 120 4.547819 3 H s 101 -2.051283 1 Se d -1 + 96 -1.537194 1 Se d -1 117 -1.419859 2 H pz + 130 1.419859 3 H pz 58 0.829089 1 Se py + + Vector 38 Occ=0.000000D+00 E= 1.354976D+00 + MO Center= 1.3D-13, -3.4D-14, -7.7D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.451752 1 Se px 54 -1.643832 1 Se px + 57 0.861430 1 Se px 48 -0.695822 1 Se px + 115 -0.559604 2 H px 128 -0.559604 3 H px + 98 0.507015 1 Se d 1 42 -0.427947 1 Se px + 93 -0.306976 1 Se d 1 39 0.247975 1 Se px + + Vector 39 Occ=0.000000D+00 E= 1.430863D+00 + MO Center= 2.0D-14, 4.3D-13, -3.5D-02, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 3.605892 1 Se d 2 17 2.473600 1 Se s + 94 -2.442948 1 Se d 2 53 -1.278828 1 Se pz + 108 -1.258767 2 H s 121 -1.258767 3 H s + 97 1.070906 1 Se d 0 16 1.064375 1 Se s + 104 -0.875645 1 Se d 2 107 -0.714262 2 H s + + Vector 40 Occ=0.000000D+00 E= 1.438874D+00 + MO Center= 1.2D-13, 1.3D-13, -6.1D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 3.988169 1 Se d -2 90 -2.614497 1 Se d -2 + 100 -0.852014 1 Se d -2 115 -0.478548 2 H px + 128 0.478548 3 H px 80 -0.225547 1 Se d -2 + 85 0.197698 1 Se d -2 75 -0.072906 1 Se d -2 + 70 -0.050272 1 Se d -2 112 0.031112 2 H px + + Vector 41 Occ=0.000000D+00 E= 1.456328D+00 + MO Center= 1.6D-15, -3.6D-14, 6.2D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 4.020349 1 Se d 1 93 -2.634404 1 Se d 1 + 54 1.176475 1 Se px 103 -0.785981 1 Se d 1 + 115 -0.578374 2 H px 128 -0.578374 3 H px + 51 -0.317839 1 Se px 83 -0.222571 1 Se d 1 + 88 0.200379 1 Se d 1 57 -0.167693 1 Se px + + Vector 42 Occ=0.000000D+00 E= 1.469265D+00 + MO Center= -5.4D-14, -6.5D-14, 1.1D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 4.128096 1 Se d 0 92 -2.689516 1 Se d 0 + 56 -1.935191 1 Se pz 117 0.936357 2 H pz + 130 0.936357 3 H pz 53 0.544878 1 Se pz + 107 -0.483239 2 H s 120 -0.483239 3 H s + 99 -0.465416 1 Se d 2 108 0.409709 2 H s + + Vector 43 Occ=0.000000D+00 E= 1.506674D+00 + MO Center= -8.7D-14, 7.5D-14, 1.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 4.112364 2 H s 121 -4.112364 3 H s + 96 -3.241263 1 Se d -1 91 2.316849 1 Se d -1 + 52 -1.863971 1 Se py 58 -1.727696 1 Se py + 101 1.252052 1 Se d -1 116 -0.949214 2 H py + 129 -0.949214 3 H py 107 0.912421 2 H s + + Vector 44 Occ=0.000000D+00 E= 2.083568D+00 + MO Center= 5.0D-14, 2.0D-12, -3.7D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 14.497548 1 Se s 107 -7.221826 2 H s + 120 -7.221826 3 H s 53 -5.669961 1 Se pz + 99 -3.216454 1 Se d 2 116 2.208931 2 H py + 129 -2.208931 3 H py 15 -1.939271 1 Se s + 56 -1.781163 1 Se pz 17 1.727681 1 Se s + + Vector 45 Occ=0.000000D+00 E= 2.202209D+00 + MO Center= -5.5D-15, -2.0D-12, -2.1D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 7.469742 2 H s 120 -7.469742 3 H s + 52 -5.858079 1 Se py 96 5.447395 1 Se d -1 + 91 -2.391168 1 Se d -1 117 2.336493 2 H pz + 130 -2.336493 3 H pz 55 -2.235309 1 Se py + 108 2.094039 2 H s 121 -2.094039 3 H s + + Vector 46 Occ=0.000000D+00 E= 2.624024D+00 + MO Center= -1.8D-14, 1.8D-13, -3.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 1.697622 1 Se d -2 115 1.511389 2 H px + 128 -1.511389 3 H px 112 -1.410981 2 H px + 125 1.410981 3 H px 100 -1.107808 1 Se d -2 + 90 -0.815039 1 Se d -2 109 0.090592 2 H px + 122 -0.090592 3 H px 85 0.063164 1 Se d -2 + + Vector 47 Occ=0.000000D+00 E= 2.662752D+00 + MO Center= 1.3D-14, -1.6D-12, -3.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 10.250739 1 Se s 107 -6.376034 2 H s + 120 -6.376034 3 H s 53 -4.418739 1 Se pz + 17 3.411414 1 Se s 97 2.348913 1 Se d 0 + 117 -2.047375 2 H pz 130 -2.047375 3 H pz + 108 -1.784390 2 H s 113 1.777584 2 H py + + Vector 48 Occ=0.000000D+00 E= 2.702180D+00 + MO Center= 8.2D-15, 1.5D-12, -4.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 5.843782 2 H s 120 -5.843782 3 H s + 52 -4.316834 1 Se py 108 2.422573 2 H s + 121 -2.422573 3 H s 116 -2.261896 2 H py + 129 -2.261896 3 H py 114 1.482930 2 H pz + 127 -1.482930 3 H pz 96 1.249359 1 Se d -1 + + Vector 49 Occ=0.000000D+00 E= 2.830466D+00 + MO Center= 7.4D-15, -1.4D-13, -4.1D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 2.275447 1 Se px 98 -1.906616 1 Se d 1 + 115 -1.703036 2 H px 128 -1.703036 3 H px + 112 1.575644 2 H px 125 1.575644 3 H px + 51 -1.296076 1 Se px 103 1.205450 1 Se d 1 + 93 0.989625 1 Se d 1 48 0.303103 1 Se px + + Vector 50 Occ=0.000000D+00 E= 3.001607D+00 + MO Center= -4.0D-14, 5.1D-13, -2.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 12.272294 1 Se s 107 -6.447833 2 H s + 120 -6.447833 3 H s 14 5.115059 1 Se s + 15 -4.632713 1 Se s 53 -4.536773 1 Se pz + 17 -3.086829 1 Se s 56 -1.685007 1 Se pz + 114 -1.647873 2 H pz 127 -1.647873 3 H pz + + Vector 51 Occ=0.000000D+00 E= 3.315110D+00 + MO Center= 1.2D-14, 6.5D-12, -3.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 6.379867 2 H s 120 -6.379867 3 H s + 91 4.911713 1 Se d -1 55 -3.670567 1 Se py + 96 -3.687528 1 Se d -1 52 -3.095367 1 Se py + 108 2.872814 2 H s 121 -2.872814 3 H s + 101 2.079886 1 Se d -1 113 -1.842050 2 H py + + Vector 52 Occ=0.000000D+00 E= 3.342501D+00 + MO Center= -4.7D-16, -7.0D-12, -1.8D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.675557 1 Se s 15 -7.188805 1 Se s + 17 -6.428617 1 Se s 97 3.154872 1 Se d 0 + 56 2.790837 1 Se pz 108 2.529009 2 H s + 121 2.529009 3 H s 92 -2.384944 1 Se d 0 + 13 -2.013792 1 Se s 16 1.693075 1 Se s + + Vector 53 Occ=0.000000D+00 E= 3.684236D+00 + MO Center= 5.5D-15, 3.3D-14, 3.4D-03, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 90 6.983687 1 Se d -2 95 -6.686269 1 Se d -2 + 85 -0.700605 1 Se d -2 100 0.640788 1 Se d -2 + 115 0.333216 2 H px 128 -0.333216 3 H px + 75 -0.219887 1 Se d -2 112 -0.215735 2 H px + 125 0.215735 3 H px 70 -0.055138 1 Se d -2 + + Vector 54 Occ=0.000000D+00 E= 3.701794D+00 + MO Center= 1.6D-14, -5.4D-14, 6.2D-03, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 93 6.974337 1 Se d 1 98 -6.645751 1 Se d 1 + 88 -0.697958 1 Se d 1 54 -0.582973 1 Se px + 103 0.554830 1 Se d 1 115 0.478144 2 H px + 128 0.478144 3 H px 112 -0.297809 2 H px + 125 -0.297809 3 H px 78 -0.219120 1 Se d 1 + + Vector 55 Occ=0.000000D+00 E= 3.721511D+00 + MO Center= 1.9D-14, -2.0D-13, -6.5D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.423821 1 Se d 2 99 -5.368712 1 Se d 2 + 92 4.289884 1 Se d 0 97 -3.662289 1 Se d 0 + 16 2.629901 1 Se s 17 -1.958056 1 Se s + 14 1.636703 1 Se s 15 -1.587322 1 Se s + 53 -1.085503 1 Se pz 56 0.995681 1 Se pz + + Vector 56 Occ=0.000000D+00 E= 3.760304D+00 + MO Center= -3.5D-14, 1.9D-10, -4.4D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 -6.766308 2 H s 120 6.766308 3 H s + 52 6.442994 1 Se py 96 -4.843778 1 Se d -1 + 114 -1.938040 2 H pz 127 1.938040 3 H pz + 91 1.914474 1 Se d -1 113 1.584085 2 H py + 126 1.584085 3 H py 108 0.816454 2 H s + + Vector 57 Occ=0.000000D+00 E= 3.762006D+00 + MO Center= -5.9D-14, -1.9D-10, -6.4D-03, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 5.511767 1 Se s 97 5.011005 1 Se d 0 + 92 -4.893001 1 Se d 0 99 -4.652262 1 Se d 2 + 94 4.150743 1 Se d 2 107 -3.775794 2 H s + 120 -3.775794 3 H s 14 -3.074702 1 Se s + 15 2.665591 1 Se s 53 -2.261581 1 Se pz + + Vector 58 Occ=0.000000D+00 E= 4.106889D+00 + MO Center= 1.2D-14, -4.7D-13, 1.4D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 91 7.317595 1 Se d -1 96 -6.314902 1 Se d -1 + 52 -2.412907 1 Se py 55 1.878789 1 Se py + 106 1.175987 2 H s 119 -1.175987 3 H s + 49 1.138994 1 Se py 86 -0.671324 1 Se d -1 + 107 -0.607083 2 H s 120 0.607083 3 H s + + Vector 59 Occ=0.000000D+00 E= 4.459213D+00 + MO Center= 1.0D-13, -1.1D-12, 7.3D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 13.766572 1 Se s 15 -11.916532 1 Se s + 53 4.695546 1 Se pz 16 -4.003046 1 Se s + 13 -3.830195 1 Se s 107 3.070045 2 H s + 120 3.070045 3 H s 94 2.157287 1 Se d 2 + 92 -1.502431 1 Se d 0 50 -1.419882 1 Se pz + + Vector 60 Occ=0.000000D+00 E= 5.091334D+00 + MO Center= -7.1D-14, 2.0D-14, 2.6D-02, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 3.686113 1 Se px 51 -2.933856 1 Se px + 45 -2.284548 1 Se px 54 1.321595 1 Se px + 42 1.209500 1 Se px 39 -1.098575 1 Se px + 33 -0.763337 1 Se px 30 0.752758 1 Se px + 36 0.441365 1 Se px 57 -0.425096 1 Se px + + Vector 61 Occ=0.000000D+00 E= 5.807717D+00 + MO Center= 9.6D-15, -6.0D-13, -3.1D-01, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.594967 1 Se s 15 -6.574594 1 Se s + 16 5.518101 1 Se s 50 3.922382 1 Se pz + 53 -3.531923 1 Se pz 99 -2.338170 1 Se d 2 + 107 -2.262388 2 H s 120 -2.262388 3 H s + 47 -2.211016 1 Se pz 94 2.150720 1 Se d 2 + + Vector 62 Occ=0.000000D+00 E= 5.977856D+00 + MO Center= -4.1D-15, 8.1D-13, -1.7D-01, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 4.770369 1 Se d -1 91 -4.364702 1 Se d -1 + 49 4.136993 1 Se py 52 -3.701458 1 Se py + 107 2.666263 2 H s 120 -2.666263 3 H s + 46 -2.313513 1 Se py 43 1.197837 1 Se py + 116 -1.131712 2 H py 117 1.134537 2 H pz + + Vector 63 Occ=0.000000D+00 E= 8.289818D+00 + MO Center= -1.6D-14, -3.5D-13, -2.3D-01, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 -5.629186 1 Se d -1 91 5.193057 1 Se d -1 + 107 -3.207011 2 H s 120 3.207011 3 H s + 52 2.891386 1 Se py 86 -1.550029 1 Se d -1 + 113 1.277007 2 H py 126 1.277007 3 H py + 49 -1.211657 1 Se py 110 -0.861237 2 H py + + Vector 64 Occ=0.000000D+00 E= 8.565448D+00 + MO Center= 1.8D-14, -4.3D-15, -2.2D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.671758 1 Se s 16 5.632252 1 Se s + 94 5.364571 1 Se d 2 99 -5.156799 1 Se d 2 + 15 -4.063094 1 Se s 107 -2.793885 2 H s + 120 -2.793885 3 H s 53 -2.653234 1 Se pz + 13 -2.305532 1 Se s 17 -1.833955 1 Se s + + Vector 65 Occ=0.000000D+00 E= 8.726450D+00 + MO Center= -6.3D-14, -8.1D-14, -3.6D-01, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 -4.228330 1 Se d -1 91 4.176368 1 Se d -1 + 52 2.083983 1 Se py 107 -1.557310 2 H s + 120 1.557310 3 H s 86 -1.219501 1 Se d -1 + 49 -1.168698 1 Se py 114 -0.985957 2 H pz + 127 0.985957 3 H pz 116 0.886389 2 H py + + Vector 66 Occ=0.000000D+00 E= 8.782916D+00 + MO Center= 7.1D-14, 3.2D-13, -3.3D-01, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 90 4.281855 1 Se d -2 95 -3.918177 1 Se d -2 + 85 -1.524035 1 Se d -2 112 1.037088 2 H px + 125 -1.037088 3 H px 109 -0.957658 2 H px + 122 0.957658 3 H px 100 0.698292 1 Se d -2 + 115 -0.645856 2 H px 128 0.645856 3 H px + + Vector 67 Occ=0.000000D+00 E= 8.838859D+00 + MO Center= -9.5D-15, -4.9D-13, -2.5D-01, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 93 4.906987 1 Se d 1 98 -4.401314 1 Se d 1 + 88 -1.833817 1 Se d 1 112 0.981492 2 H px + 125 0.981492 3 H px 109 -0.870150 2 H px + 122 -0.870150 3 H px 103 0.723308 1 Se d 1 + 54 0.711019 1 Se px 83 0.647059 1 Se d 1 + + Vector 68 Occ=0.000000D+00 E= 8.909562D+00 + MO Center= -1.6D-15, 8.0D-14, 4.9D-02, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 6.829490 1 Se d 0 97 -5.859991 1 Se d 0 + 87 -2.689965 1 Se d 0 16 -1.227126 1 Se s + 82 0.967315 1 Se d 0 14 -0.863471 1 Se s + 15 0.798981 1 Se s 94 0.770432 1 Se d 2 + 53 0.717680 1 Se pz 107 0.644279 2 H s + + Vector 69 Occ=0.000000D+00 E= 9.010565D+00 + MO Center= 2.0D-14, 4.0D-14, -1.3D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 90 5.097496 1 Se d -2 95 -3.926437 1 Se d -2 + 85 -2.332088 1 Se d -2 80 0.869659 1 Se d -2 + 112 -0.634282 2 H px 125 0.634282 3 H px + 109 0.532179 2 H px 122 -0.532179 3 H px + 115 0.486117 2 H px 128 -0.486117 3 H px + + Vector 70 Occ=0.000000D+00 E= 9.044410D+00 + MO Center= -2.7D-14, 1.2D-13, -2.1D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 93 4.497708 1 Se d 1 98 -3.369935 1 Se d 1 + 88 -2.097720 1 Se d 1 112 -0.833299 2 H px + 125 -0.833299 3 H px 54 -0.784320 1 Se px + 83 0.785049 1 Se d 1 109 0.668068 2 H px + 115 0.670588 2 H px 122 0.668068 3 H px + + Vector 71 Occ=0.000000D+00 E= 9.225147D+00 + MO Center= -2.7D-15, -2.5D-14, -3.3D-01, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.148920 1 Se d 2 99 -2.326564 1 Se d 2 + 89 -1.500384 1 Se d 2 14 -1.361595 1 Se s + 114 0.937754 2 H pz 127 0.937754 3 H pz + 13 0.818977 1 Se s 56 0.758882 1 Se pz + 117 -0.755201 2 H pz 130 -0.755201 3 H pz + + Vector 72 Occ=0.000000D+00 E= 9.885851D+00 + MO Center= -7.7D-15, -1.3D-13, -3.0D-01, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.535698 1 Se s 15 -7.025469 1 Se s + 16 5.417625 1 Se s 13 -4.682290 1 Se s + 53 -2.911913 1 Se pz 94 -2.674020 1 Se d 2 + 107 -2.531089 2 H s 120 -2.531089 3 H s + 99 1.683502 1 Se d 2 50 1.644267 1 Se pz + + Vector 73 Occ=0.000000D+00 E= 1.086874D+01 + MO Center= 1.2D-15, 7.0D-13, -2.6D-01, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 91 4.048489 1 Se d -1 52 -3.538520 1 Se py + 107 3.429468 2 H s 120 -3.429468 3 H s + 86 -2.320075 1 Se d -1 96 -1.993593 1 Se d -1 + 49 1.527946 1 Se py 114 1.264643 2 H pz + 127 -1.264643 3 H pz 113 -1.089839 2 H py + + Vector 74 Occ=0.000000D+00 E= 1.262547D+01 + MO Center= -4.3D-14, -6.5D-13, 2.3D-02, r^2= 4.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 34.748280 1 Se s 15 -21.361195 1 Se s + 13 -17.290348 1 Se s 12 3.768155 1 Se s + 11 -3.445935 1 Se s 17 -2.239653 1 Se s + 10 2.106463 1 Se s 94 1.236352 1 Se d 2 + 53 1.104850 1 Se pz 107 1.094295 2 H s + + Vector 75 Occ=0.000000D+00 E= 1.739501D+01 + MO Center= 4.3D-14, 5.3D-15, 2.8D-02, r^2= 3.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 7.751588 1 Se px 45 -5.243668 1 Se px + 39 -5.043381 1 Se px 33 -3.322088 1 Se px + 48 3.259159 1 Se px 30 2.611292 1 Se px + 51 -1.658976 1 Se px 36 1.173420 1 Se px + 54 0.710958 1 Se px 57 -0.202394 1 Se px + + Vector 76 Occ=0.000000D+00 E= 1.789365D+01 + MO Center= 1.9D-15, 1.0D-13, -2.1D-02, r^2= 3.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 7.998171 1 Se pz 47 -5.672296 1 Se pz + 41 -5.182615 1 Se pz 14 4.468205 1 Se s + 50 4.041420 1 Se pz 16 3.986014 1 Se s + 15 -3.593130 1 Se s 35 -3.371024 1 Se pz + 53 -3.058251 1 Se pz 32 2.653395 1 Se pz + + Vector 77 Occ=0.000000D+00 E= 1.804144D+01 + MO Center= -4.7D-15, 1.1D-14, 4.6D-03, r^2= 3.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 8.072112 1 Se py 46 -5.787920 1 Se py + 40 -5.222657 1 Se py 49 4.225345 1 Se py + 34 -3.385845 1 Se py 52 -3.226993 1 Se py + 31 2.665424 1 Se py 96 2.316163 1 Se d -1 + 107 2.031151 2 H s 120 -2.031151 3 H s + + Vector 78 Occ=0.000000D+00 E= 2.244119D+01 + MO Center= -3.4D-16, -2.0D-13, -4.3D-01, r^2= 4.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 91 -1.138325 1 Se d -1 86 1.089272 1 Se d -1 + 96 1.072945 1 Se d -1 108 -1.021712 2 H s + 121 1.021712 3 H s 81 -0.993246 1 Se d -1 + 106 0.990646 2 H s 119 -0.990646 3 H s + 55 0.963836 1 Se py 105 -0.875992 2 H s + + Vector 79 Occ=0.000000D+00 E= 2.263889D+01 + MO Center= 1.9D-15, 2.2D-13, -4.6D-01, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.893268 1 Se s 15 -1.049561 1 Se s + 106 0.972481 2 H s 119 0.972481 3 H s + 14 0.898427 1 Se s 105 -0.894077 2 H s + 118 -0.894077 3 H s 56 -0.853985 1 Se pz + 108 -0.832321 2 H s 121 -0.832321 3 H s + + Vector 80 Occ=0.000000D+00 E= 2.364762D+01 + MO Center= 9.7D-16, -9.6D-16, 2.9D-02, r^2= 2.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 90 3.594503 1 Se d -2 95 -2.815980 1 Se d -2 + 80 2.627531 1 Se d -2 85 -2.340009 1 Se d -2 + 75 -1.438643 1 Se d -2 100 0.218738 1 Se d -2 + 65 -0.102181 1 Se d -2 70 -0.091851 1 Se d -2 + 115 0.066847 2 H px 128 -0.066847 3 H px + + Vector 81 Occ=0.000000D+00 E= 2.365504D+01 + MO Center= 6.3D-16, -5.3D-15, 2.8D-02, r^2= 2.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 3.225704 1 Se d 0 97 -2.507518 1 Se d 0 + 82 2.322338 1 Se d 0 87 -2.073664 1 Se d 0 + 94 1.731770 1 Se d 2 99 -1.365593 1 Se d 2 + 77 -1.270600 1 Se d 0 84 1.238514 1 Se d 2 + 89 -1.112739 1 Se d 2 79 -0.676318 1 Se d 2 + + Vector 82 Occ=0.000000D+00 E= 2.365546D+01 + MO Center= 3.6D-15, -4.6D-16, 3.0D-02, r^2= 2.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 93 3.606807 1 Se d 1 98 -2.826263 1 Se d 1 + 83 2.628364 1 Se d 1 88 -2.342617 1 Se d 1 + 78 -1.438574 1 Se d 1 103 0.206401 1 Se d 1 + 54 -0.116772 1 Se px 68 -0.102173 1 Se d 1 + 73 -0.091892 1 Se d 1 115 0.090123 2 H px + + Vector 83 Occ=0.000000D+00 E= 2.386915D+01 + MO Center= 4.8D-15, 2.0D-15, -2.7D-03, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.255432 1 Se d 2 99 -2.573723 1 Se d 2 + 84 2.266517 1 Se d 2 89 -2.043329 1 Se d 2 + 92 -1.700555 1 Se d 0 97 1.329573 1 Se d 0 + 79 -1.229381 1 Se d 2 82 -1.184646 1 Se d 0 + 87 1.068963 1 Se d 0 14 0.844693 1 Se s + + Vector 84 Occ=0.000000D+00 E= 2.435242D+01 + MO Center= -2.0D-16, -1.3D-14, -1.1D-02, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 91 4.226468 1 Se d -1 96 -3.258002 1 Se d -1 + 81 2.582290 1 Se d -1 86 -2.453868 1 Se d -1 + 76 -1.361612 1 Se d -1 52 -0.426753 1 Se py + 106 0.365212 2 H s 119 -0.365212 3 H s + 101 0.346599 1 Se d -1 105 -0.304946 2 H s + + Vector 85 Occ=0.000000D+00 E= 3.816725D+01 + MO Center= 2.1D-14, -6.6D-14, 4.5D-02, r^2= 1.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 29.108277 1 Se s 13 -19.903138 1 Se s + 11 -17.643094 1 Se s 12 15.923493 1 Se s + 15 -15.250204 1 Se s 10 7.028337 1 Se s + 8 1.643083 1 Se s 17 -1.460952 1 Se s + 9 -1.284635 1 Se s 16 0.940549 1 Se s + + Vector 86 Occ=0.000000D+00 E= 4.746509D+01 + MO Center= -2.4D-14, 1.2D-15, 3.0D-02, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -14.662527 1 Se px 39 14.376405 1 Se px + 33 8.261600 1 Se px 30 -7.294564 1 Se px + 45 4.592477 1 Se px 36 -4.073981 1 Se px + 48 -1.989976 1 Se px 51 0.907185 1 Se px + 54 -0.377673 1 Se px 57 0.111391 1 Se px + + Vector 87 Occ=0.000000D+00 E= 4.795563D+01 + MO Center= -1.6D-16, 3.2D-13, 1.5D-02, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 -15.050662 1 Se pz 41 14.629474 1 Se pz + 35 8.295516 1 Se pz 32 -7.321347 1 Se pz + 47 4.942317 1 Se pz 38 -4.102965 1 Se pz + 14 -2.664091 1 Se s 50 -2.432498 1 Se pz + 16 -2.077710 1 Se s 15 1.929729 1 Se s + + Vector 88 Occ=0.000000D+00 E= 4.807678D+01 + MO Center= -4.8D-15, -2.6D-13, 2.5D-02, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -15.153466 1 Se py 40 14.698590 1 Se py + 34 8.307229 1 Se py 31 -7.330962 1 Se py + 46 5.031969 1 Se py 37 -4.111859 1 Se py + 49 -2.539283 1 Se py 52 1.761723 1 Se py + 96 -1.234003 1 Se d -1 107 -0.989424 2 H s + + Vector 89 Occ=0.000000D+00 E= 6.588190D+01 + MO Center= 2.4D-15, 2.1D-15, 3.0D-02, r^2= 7.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 2.454812 1 Se d -2 80 -1.910329 1 Se d -2 + 90 -1.763603 1 Se d -2 70 -1.658425 1 Se d -2 + 95 1.384768 1 Se d -2 85 1.231438 1 Se d -2 + 100 -0.110519 1 Se d -2 60 -0.039326 1 Se d -2 + 115 -0.032333 2 H px 128 0.032333 3 H px + + Vector 90 Occ=0.000000D+00 E= 6.588673D+01 + MO Center= -8.6D-16, -1.4D-15, 3.0D-02, r^2= 7.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 2.455104 1 Se d 1 83 -1.911030 1 Se d 1 + 93 -1.769272 1 Se d 1 73 -1.658444 1 Se d 1 + 98 1.389602 1 Se d 1 88 1.232705 1 Se d 1 + 103 -0.104300 1 Se d 1 54 0.058990 1 Se px + 115 -0.043932 2 H px 128 -0.043932 3 H px + + Vector 91 Occ=0.000000D+00 E= 6.589224D+01 + MO Center= 2.3D-17, 1.7D-16, 2.9D-02, r^2= 7.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 2.239255 1 Se d 0 82 -1.744944 1 Se d 0 + 92 -1.636652 1 Se d 0 72 -1.512123 1 Se d 0 + 97 1.279167 1 Se d 0 87 1.129332 1 Se d 0 + 79 1.009892 1 Se d 2 84 -0.787375 1 Se d 2 + 94 -0.745324 1 Se d 2 74 -0.681866 1 Se d 2 + + Vector 92 Occ=0.000000D+00 E= 6.599067D+01 + MO Center= 2.3D-15, -3.6D-16, 3.1D-02, r^2= 7.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 2.247674 1 Se d 2 84 -1.765925 1 Se d 2 + 94 -1.694597 1 Se d 2 74 -1.513228 1 Se d 2 + 99 1.350691 1 Se d 2 89 1.163725 1 Se d 2 + 77 -1.013244 1 Se d 0 82 0.795718 1 Se d 0 + 92 0.755816 1 Se d 0 72 0.682239 1 Se d 0 + + Vector 93 Occ=0.000000D+00 E= 6.627723D+01 + MO Center= 3.8D-17, 9.8D-16, 3.5D-02, r^2= 8.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 2.495460 1 Se d -1 91 -2.148132 1 Se d -1 + 81 -2.011588 1 Se d -1 96 1.696114 1 Se d -1 + 71 -1.664359 1 Se d -1 86 1.401844 1 Se d -1 + 108 -0.296929 2 H s 121 0.296929 3 H s + 101 -0.235105 1 Se d -1 52 0.142008 1 Se py + + Vector 94 Occ=0.000000D+00 E= 1.056024D+02 + MO Center= -6.9D-14, -1.0D-13, 3.8D-02, r^2= 7.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 40.160610 1 Se s 10 -24.770576 1 Se s + 12 -21.486633 1 Se s 14 -17.530315 1 Se s + 13 13.308838 1 Se s 15 8.828814 1 Se s + 8 -3.773390 1 Se s 9 3.577559 1 Se s + 7 2.676731 1 Se s 6 -1.088291 1 Se s + + Vector 95 Occ=0.000000D+00 E= 1.139215D+02 + MO Center= 9.2D-14, -1.0D-15, 3.0D-02, r^2= 6.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 24.153016 1 Se px 30 -19.461534 1 Se px + 39 16.458250 1 Se px 42 -13.316709 1 Se px + 36 -10.578037 1 Se px 45 3.004483 1 Se px + 48 -1.184011 1 Se px 27 0.799532 1 Se px + 51 0.534602 1 Se px 54 -0.223643 1 Se px + + Vector 96 Occ=0.000000D+00 E= 1.143649D+02 + MO Center= -8.1D-16, 3.2D-14, 2.2D-02, r^2= 6.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 24.215282 1 Se pz 32 -19.506528 1 Se pz + 41 16.756525 1 Se pz 44 -13.679876 1 Se pz + 38 -10.645900 1 Se pz 47 3.238904 1 Se pz + 14 -1.747282 1 Se s 50 -1.453327 1 Se pz + 11 1.367896 1 Se s 16 -1.252791 1 Se s + + Vector 97 Occ=0.000000D+00 E= 1.144721D+02 + MO Center= -2.4D-15, 1.2D-13, 2.8D-02, r^2= 6.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 24.242426 1 Se py 31 -19.527114 1 Se py + 40 16.837213 1 Se py 43 -13.774919 1 Se py + 37 -10.667685 1 Se py 46 3.298032 1 Se py + 49 -1.517134 1 Se py 52 1.046533 1 Se py + 28 0.800505 1 Se py 96 -0.733790 1 Se d -1 + + Vector 98 Occ=0.000000D+00 E= 1.969207D+02 + MO Center= 2.8D-16, 1.0D-15, 3.0D-02, r^2= 2.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.933328 1 Se d -2 65 -1.562920 1 Se d -2 + 75 -1.472222 1 Se d -2 80 0.916362 1 Se d -2 + 90 0.824700 1 Se d -2 95 -0.651316 1 Se d -2 + 85 -0.567325 1 Se d -2 100 0.052928 1 Se d -2 + + Vector 99 Occ=0.000000D+00 E= 1.969237D+02 + MO Center= 1.4D-18, -3.0D-16, 3.0D-02, r^2= 2.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.933403 1 Se d 1 68 -1.562929 1 Se d 1 + 78 -1.472397 1 Se d 1 83 0.916669 1 Se d 1 + 93 0.827270 1 Se d 1 98 -0.653530 1 Se d 1 + 88 -0.567870 1 Se d 1 103 0.049926 1 Se d 1 + 54 -0.028334 1 Se px + + Vector 100 Occ=0.000000D+00 E= 1.969309D+02 + MO Center= -1.1D-16, 3.0D-16, 3.0D-02, r^2= 2.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 1.770527 1 Se d 0 67 -1.431051 1 Se d 0 + 77 -1.348932 1 Se d 0 82 0.840842 1 Se d 0 + 74 0.777666 1 Se d 2 92 0.769264 1 Se d 0 + 69 -0.628537 1 Se d 2 97 -0.605032 1 Se d 0 + 79 -0.592559 1 Se d 2 87 -0.522768 1 Se d 0 + + Vector 101 Occ=0.000000D+00 E= 1.969991D+02 + MO Center= -6.3D-19, 4.0D-16, 3.0D-02, r^2= 2.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 1.772720 1 Se d 2 69 -1.431384 1 Se d 2 + 79 -1.354295 1 Se d 2 84 0.850982 1 Se d 2 + 94 0.794003 1 Se d 2 72 -0.778556 1 Se d 0 + 99 -0.635996 1 Se d 2 67 0.628666 1 Se d 0 + 77 0.594726 1 Se d 0 89 -0.538596 1 Se d 2 + + Vector 102 Occ=0.000000D+00 E= 1.972111D+02 + MO Center= 4.0D-18, -1.5D-15, 3.1D-02, r^2= 2.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 1.944055 1 Se d -1 66 -1.564599 1 Se d -1 + 76 -1.498483 1 Se d -1 91 1.000092 1 Se d -1 + 81 0.965949 1 Se d -1 96 -0.792910 1 Se d -1 + 86 -0.646566 1 Se d -1 108 0.144410 2 H s + 121 -0.144410 3 H s 101 0.112898 1 Se d -1 + + Vector 103 Occ=0.000000D+00 E= 2.501605D+02 + MO Center= -2.9D-14, -1.9D-15, 3.0D-02, r^2= 3.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 58.136505 1 Se px 30 -50.729375 1 Se px + 36 -13.026311 1 Se px 39 12.642435 1 Se px + 42 -9.288363 1 Se px 45 1.893163 1 Se px + 27 0.877782 1 Se px 48 -0.737308 1 Se px + 51 0.335228 1 Se px 24 -0.290759 1 Se px + + Vector 104 Occ=0.000000D+00 E= 2.505550D+02 + MO Center= 2.2D-14, -3.3D-13, 3.0D-02, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 58.306224 1 Se pz 32 -50.860681 1 Se pz + 38 -13.117181 1 Se pz 41 12.877366 1 Se pz + 44 -9.544979 1 Se pz 47 2.041072 1 Se pz + 50 -0.904920 1 Se pz 29 0.878666 1 Se pz + 16 -0.784889 1 Se s 14 -0.725225 1 Se s + + Vector 105 Occ=0.000000D+00 E= 2.506599D+02 + MO Center= -2.7D-16, 3.2D-13, 2.9D-02, r^2= 3.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 58.353245 1 Se py 31 -50.897235 1 Se py + 37 -13.141799 1 Se py 40 12.940397 1 Se py + 43 -9.613718 1 Se py 46 2.080556 1 Se py + 49 -0.947161 1 Se py 28 0.878925 1 Se py + 52 0.660331 1 Se py 96 -0.463740 1 Se d -1 + + Vector 106 Occ=0.000000D+00 E= 2.836740D+02 + MO Center= 4.2D-14, 1.2D-13, 3.0D-02, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 36.849854 1 Se s 10 -29.085360 1 Se s + 12 -15.456099 1 Se s 8 -15.219779 1 Se s + 9 13.885923 1 Se s 14 -9.985279 1 Se s + 7 8.695577 1 Se s 13 7.673320 1 Se s + 15 5.033637 1 Se s 6 -3.931552 1 Se s + + Vector 107 Occ=0.000000D+00 E= 5.164594D+02 + MO Center= -1.0D-14, -1.3D-15, 3.0D-02, r^2= 1.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -77.295168 1 Se px 30 73.825395 1 Se px + 36 10.929566 1 Se px 39 -8.593337 1 Se px + 42 6.124699 1 Se px 27 -4.544843 1 Se px + 45 -1.223833 1 Se px 48 0.479307 1 Se px + 51 -0.219379 1 Se px 24 0.200443 1 Se px + + Vector 108 Occ=0.000000D+00 E= 5.168180D+02 + MO Center= 1.8D-14, -7.4D-13, 2.9D-02, r^2= 1.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -77.536552 1 Se pz 32 74.031154 1 Se pz + 38 11.008175 1 Se pz 41 -8.755281 1 Se pz + 44 6.295914 1 Se pz 29 -4.549066 1 Se pz + 47 -1.320480 1 Se pz 50 0.589329 1 Se pz + 16 0.519669 1 Se s 14 0.514931 1 Se s + + Vector 109 Occ=0.000000D+00 E= 5.169114D+02 + MO Center= -7.0D-16, 7.9D-13, 3.0D-02, r^2= 1.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -77.599776 1 Se py 31 74.085054 1 Se py + 37 11.028760 1 Se py 40 -8.797732 1 Se py + 43 6.340832 1 Se py 28 -4.550176 1 Se py + 46 -1.345853 1 Se py 49 0.616634 1 Se py + 52 -0.433757 1 Se py 96 0.304907 1 Se d -1 + + Vector 110 Occ=0.000000D+00 E= 6.894473D+02 + MO Center= -3.7D-16, -1.5D-15, 3.0D-02, r^2= 6.0D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.291226 1 Se d -2 65 -1.171544 1 Se d -2 + 70 0.871452 1 Se d -2 75 -0.587319 1 Se d -2 + 80 0.363536 1 Se d -2 90 0.338758 1 Se d -2 + 95 -0.268425 1 Se d -2 85 -0.229213 1 Se d -2 + + Vector 111 Occ=0.000000D+00 E= 6.894489D+02 + MO Center= 1.5D-16, 1.1D-15, 3.0D-02, r^2= 6.0D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 1.291228 1 Se d 1 68 -1.171557 1 Se d 1 + 73 0.871484 1 Se d 1 78 -0.587383 1 Se d 1 + 83 0.363651 1 Se d 1 93 0.339801 1 Se d 1 + 98 -0.269328 1 Se d 1 88 -0.229427 1 Se d 1 + + Vector 112 Occ=0.000000D+00 E= 6.894548D+02 + MO Center= -3.2D-17, -7.1D-16, 3.0D-02, r^2= 5.9D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 1.186159 1 Se d 0 67 -1.076280 1 Se d 0 + 72 0.800735 1 Se d 0 77 -0.539939 1 Se d 0 + 64 0.510219 1 Se d 2 69 -0.462959 1 Se d 2 + 74 0.344443 1 Se d 2 82 0.334709 1 Se d 0 + 92 0.317131 1 Se d 0 97 -0.250303 1 Se d 0 + + Vector 113 Occ=0.000000D+00 E= 6.894949D+02 + MO Center= -1.8D-16, 5.0D-16, 3.0D-02, r^2= 6.0D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.186196 1 Se d 2 69 -1.076638 1 Se d 2 + 74 0.801725 1 Se d 2 79 -0.542031 1 Se d 2 + 62 -0.510233 1 Se d 0 67 0.463104 1 Se d 0 + 72 -0.344845 1 Se d 0 84 0.338689 1 Se d 2 + 94 0.326367 1 Se d 2 99 -0.262123 1 Se d 2 + + Vector 114 Occ=0.000000D+00 E= 6.896277D+02 + MO Center= -6.4D-18, 4.8D-16, 3.0D-02, r^2= 6.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 1.291495 1 Se d -1 66 -1.173402 1 Se d -1 + 71 0.876456 1 Se d -1 76 -0.597804 1 Se d -1 + 91 0.409839 1 Se d -1 81 0.383301 1 Se d -1 + 96 -0.325591 1 Se d -1 86 -0.261319 1 Se d -1 + 108 0.060195 2 H s 121 -0.060195 3 H s + + Vector 115 Occ=0.000000D+00 E= 7.053245D+02 + MO Center= -1.2D-14, 3.4D-14, 3.0D-02, r^2= 1.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 35.220472 1 Se s 7 -24.248962 1 Se s + 11 -24.105865 1 Se s 10 20.876839 1 Se s + 9 -20.160456 1 Se s 6 9.653647 1 Se s + 12 9.406064 1 Se s 14 5.897458 1 Se s + 5 -5.468167 1 Se s 13 -4.513502 1 Se s + + Vector 116 Occ=0.000000D+00 E= 1.156306D+03 + MO Center= -8.1D-15, -3.7D-16, 3.0D-02, r^2= 6.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -56.190111 1 Se px 30 55.732827 1 Se px + 36 6.744162 1 Se px 27 -6.300843 1 Se px + 39 -5.097166 1 Se px 42 3.639062 1 Se px + 24 2.509153 1 Se px 45 -0.737116 1 Se px + 48 0.292040 1 Se px 51 -0.134538 1 Se px + + Vector 117 Occ=0.000000D+00 E= 1.156610D+03 + MO Center= 3.7D-15, -2.0D-13, 3.0D-02, r^2= 6.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -56.370584 1 Se pz 32 55.893315 1 Se pz + 38 6.793129 1 Se pz 29 -6.307465 1 Se pz + 41 -5.193697 1 Se pz 44 3.741289 1 Se pz + 26 2.509886 1 Se pz 47 -0.795687 1 Se pz + 50 0.359465 1 Se pz 16 0.321021 1 Se s + + Vector 118 Occ=0.000000D+00 E= 1.156689D+03 + MO Center= 3.9D-19, 2.2D-13, 3.0D-02, r^2= 6.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -56.417745 1 Se py 31 55.935254 1 Se py + 37 6.805931 1 Se py 28 -6.309196 1 Se py + 40 -5.218966 1 Se py 43 3.768073 1 Se py + 25 2.510078 1 Se py 46 -0.811039 1 Se py + 49 0.376157 1 Se py 52 -0.266813 1 Se py + + Vector 119 Occ=0.000000D+00 E= 1.534158D+03 + MO Center= -7.0D-15, 9.7D-15, 3.0D-02, r^2= 6.0D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -44.696329 1 Se s 7 41.683759 1 Se s + 6 -22.642410 1 Se s 9 18.323624 1 Se s + 11 15.574394 1 Se s 10 -13.838426 1 Se s + 5 11.060910 1 Se s 12 -5.990269 1 Se s + 14 -3.779409 1 Se s 13 2.882097 1 Se s + + Vector 120 Occ=0.000000D+00 E= 3.038052D+03 + MO Center= 3.0D-15, -2.2D-15, 3.0D-02, r^2= 3.0D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -46.259856 1 Se s 6 45.506397 1 Se s + 8 40.168478 1 Se s 5 -28.618539 1 Se s + 9 -13.793474 1 Se s 11 -10.407590 1 Se s + 10 9.287799 1 Se s 12 4.003575 1 Se s + 14 2.549809 1 Se s 13 -1.940054 1 Se s + + Vector 121 Occ=0.000000D+00 E= 3.100361D+03 + MO Center= -1.2D-15, -1.3D-16, 3.0D-02, r^2= 1.9D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 28.196722 1 Se px 33 -28.262355 1 Se px + 27 -3.733891 1 Se px 36 3.365757 1 Se px + 24 2.623481 1 Se px 39 -2.598071 1 Se px + 42 1.871125 1 Se px 21 -1.747781 1 Se px + 45 -0.385339 1 Se px 48 0.154069 1 Se px + + Vector 122 Occ=0.000000D+00 E= 3.100583D+03 + MO Center= -1.2D-15, -2.7D-14, 3.0D-02, r^2= 1.9D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 28.278355 1 Se pz 35 -28.353538 1 Se pz + 29 -3.737937 1 Se pz 38 3.390253 1 Se pz + 41 -2.647442 1 Se pz 26 2.624399 1 Se pz + 44 1.923897 1 Se pz 23 -1.747906 1 Se pz + 47 -0.416119 1 Se pz 50 0.189813 1 Se pz + + Vector 123 Occ=0.000000D+00 E= 3.100640D+03 + MO Center= -4.7D-17, 3.5D-14, 3.0D-02, r^2= 1.9D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 28.299599 1 Se py 34 -28.377256 1 Se py + 28 -3.738998 1 Se py 37 3.396613 1 Se py + 40 -2.660265 1 Se py 25 2.624647 1 Se py + 43 1.937615 1 Se py 22 -1.747946 1 Se py + 46 -0.424126 1 Se py 49 0.198595 1 Se py + + Vector 124 Occ=0.000000D+00 E= 6.001611D+03 + MO Center= 2.8D-15, -3.6D-16, 3.0D-02, r^2= 1.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 49.315636 1 Se s 5 -37.926961 1 Se s + 7 -35.570757 1 Se s 8 28.185490 1 Se s + 9 -9.126341 1 Se s 11 -6.808815 1 Se s + 10 6.055982 1 Se s 4 4.064873 1 Se s + 12 2.632121 1 Se s 14 1.693663 1 Se s + + Vector 125 Occ=0.000000D+00 E= 9.942236D+03 + MO Center= 2.1D-16, -2.0D-17, 3.0D-02, r^2= 4.0D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 11.387005 1 Se px 33 -11.442549 1 Se px + 27 -1.496023 1 Se px 36 1.390377 1 Se px + 18 1.300248 1 Se px 21 -1.230841 1 Se px + 24 1.151431 1 Se px 39 -1.093129 1 Se px + 42 0.791381 1 Se px 45 -0.164400 1 Se px + + Vector 126 Occ=0.000000D+00 E= 9.942353D+03 + MO Center= -2.9D-16, -6.1D-15, 3.0D-02, r^2= 3.9D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -11.479337 1 Se pz 32 11.419852 1 Se pz + 29 -1.497639 1 Se pz 38 1.400473 1 Se pz + 20 1.300264 1 Se pz 23 -1.230958 1 Se pz + 26 1.151844 1 Se pz 41 -1.113879 1 Se pz + 44 0.813685 1 Se pz 47 -0.177535 1 Se pz + + Vector 127 Occ=0.000000D+00 E= 9.942384D+03 + MO Center= -1.1D-17, 6.9D-15, 3.0D-02, r^2= 3.9D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -11.488943 1 Se py 31 11.428428 1 Se py + 28 -1.498061 1 Se py 37 1.403110 1 Se py + 19 1.300268 1 Se py 22 -1.230988 1 Se py + 25 1.151951 1 Se py 40 -1.119307 1 Se py + 43 0.819525 1 Se py 46 -0.180974 1 Se py + + Vector 128 Occ=0.000000D+00 E= 1.348068D+04 + MO Center= 1.4D-15, -2.5D-17, 3.0D-02, r^2= 4.6D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 30.061410 1 Se s 5 -24.775171 1 Se s + 7 -19.866242 1 Se s 8 15.602876 1 Se s + 9 -5.085688 1 Se s 4 4.966180 1 Se s + 11 -3.917622 1 Se s 10 3.465153 1 Se s + 3 -2.219543 1 Se s 12 1.523479 1 Se s + + Vector 129 Occ=0.000000D+00 E= 3.434476D+04 + MO Center= 3.8D-16, 1.1D-17, 3.0D-02, r^2= 1.1D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 13.716199 1 Se s 5 -11.352213 1 Se s + 7 -9.160457 1 Se s 8 7.272684 1 Se s + 4 2.606590 1 Se s 9 -2.404789 1 Se s + 3 -2.155555 1 Se s 11 -1.896295 1 Se s + 10 1.671799 1 Se s 2 1.603582 1 Se s + + Vector 130 Occ=0.000000D+00 E= 9.751798D+04 + MO Center= 5.5D-17, 1.9D-18, 3.0D-02, r^2= 1.7D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.112403 1 Se s 5 -4.208607 1 Se s + 7 -3.461494 1 Se s 8 2.764874 1 Se s + 1 -1.270128 1 Se s 2 1.125519 1 Se s + 4 0.954462 1 Se s 9 -0.920201 1 Se s + 3 -0.863635 1 Se s 11 -0.732168 1 Se s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.03110163 + + moments of inertia (a.u.) + ------------------ + 4.282163369658 0.000000000000 0.000000000000 + 0.000000000000 2.028049376845 0.000000000000 + 0.000000000000 0.000000000000 2.254113992813 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.466742 -0.232771 -0.232771 -0.001200 + + 2 2 0 0 -15.190721 -7.595360 -7.595360 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -12.733055 -7.484834 -7.484834 2.236613 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -13.610612 -7.779831 -7.779831 1.949049 + + + Task times cpu: 8.8s wall: 8.9s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 21 19 + current total bytes 0 0 + maximum total bytes 83496 22515480 + maximum total K-bytes 84 22516 + maximum total M-bytes 1 23 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, + A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, + O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, + Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, + D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, + A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, + P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, + M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, + M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, + T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, + G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, + K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, + T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, + E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, + R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, + T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + + Total times cpu: 8.8s wall: 8.9s diff --git a/src/nwdft/x2c/calc_x2c_1e_scalar_ga.F b/src/nwdft/x2c/calc_x2c_1e_scalar_ga.F index 9bcab43488..3351648290 100644 --- a/src/nwdft/x2c/calc_x2c_1e_scalar_ga.F +++ b/src/nwdft/x2c/calc_x2c_1e_scalar_ga.F @@ -105,7 +105,7 @@ c other local variables: integer dbg double precision jfac(1),kfac(1) - character*32 pname + character*13 pname c ================================================================= @@ -114,7 +114,7 @@ c dbg = 0: no debug output dbg=1 me=ga_nodeid() master = me.eq.0 - pname = "calc_x2c_1e_scalar" + pname = "x2c_1e_scalar" if (dbg>0.and.master) write(luout,*) 'entering '//pname @@ -148,18 +148,18 @@ c make sure the input GAs have the correct dimension call ga_inquire(g_x2c,type,nc,nc) if (nc.ne.nbf_ao) then - call errquit('x2c1e: g_x2c has wrong dimension',nc,GA_ERR) + call errquit(pname//': g_x2c has wrong dimension',nc,GA_ERR) end if if (.not. bas_numbf(cbas,ntemp)) - & call errquit('x2c1e: bas_ao error',ntemp, BASIS_ERR) + & call errquit(pname//': bas_ao error',ntemp, BASIS_ERR) if (ntemp.ne.nc) - & call errquit('x2c1e: nc.ne.ntemp',ntemp, BASIS_ERR) + & call errquit(pname//': nc.ne.ntemp',ntemp, BASIS_ERR) if (.not. bas_numbf(ubas,nu)) - & call errquit('x2c1e: nu error',nu, BASIS_ERR) + & call errquit(pname//': nu error',nu, BASIS_ERR) if (master.and.dbg>0) write (luout,*) - & 'x2c: nu, nc =',nu,nc + & pname//': nu, nc =',nu,nc if (nu.lt.nc) call errquit( & 'x2c uncontracted basis smaller than contracted', 1, @@ -214,7 +214,7 @@ c in GA, or call relham routines with MA arrays if (.not.rtdb_get(rtdb, 'x2c:usega', mt_log, 1, & use_ga)) continue if (master.and.use_ga) write(luout,*) - & 'x2c: will perform decoupling in GA mode' + & pname//': will perform decoupling in GA mode' c ----------------------------------------- c allocate GAs for T, V, S, and for W = pVp @@ -257,7 +257,7 @@ c symmetrize, just in case ... call ga_sync() - if (master.and.dbg>0) write(luout,*) 'x2c: T,V,S done' + if (master.and.dbg>0) write(luout,*) pname//': T,V,S done' c ------------------------------------------------------ c later we need a transformation from the contracted (c) @@ -283,7 +283,7 @@ c but this is how it is done in the DKH routines) if (.not. ga_create(MT_DBL,nu,nu,'temp',1,1,g_temp)) & call errquit(pname//': error creating temp',53,GA_ERR) - if (master.and.dbg>0) write(luout,*) 'x2c: u2c mem done' + if (master.and.dbg>0) write(luout,*) pname//': u2c mem done' call int_1e_ga(ubas, cbas, g_smix, 'overlap' ,oskel) call ga_copy(g_s,g_temp) @@ -292,12 +292,12 @@ c but this is how it is done in the DKH routines) & g_temp, g_smix, 0.0d0, g_u2c) if (.not. ga_destroy(g_temp)) - & call errquit('x2c1e: error destroy temp',53, GA_ERR) + & call errquit(pname//': error destroy temp',53, GA_ERR) if (.not. ga_destroy(g_smix)) - & call errquit('x2c1e: error destroy smix',52, GA_ERR) + & call errquit(pname//': error destroy smix',52, GA_ERR) - if (master.and.dbg>0) write(luout,*) 'x2c: u2c done' + if (master.and.dbg>0) write(luout,*) pname//': u2c done' end if ! needu2c @@ -314,21 +314,21 @@ c Use [(A^T A)**(-1) A^T] A = 1 to define the left-inverse. if (.not. ga_create(MT_DBL,nc,nc,'temp',1,1,g_temp)) & call errquit(pname//': failed creating temp',55,GA_ERR) - if (master.and.dbg>0) write(luout,*) 'x2c: c2u mem done' + if (master.and.dbg>0) write(luout,*) pname//': c2u mem done' call ga_dgemm('t','n',nc,nc,nu,1.0d0,g_u2c,g_u2c, & 0.0d0,g_temp) call ga_matpow(g_temp, -1.0d0, 1d-12) - if (master.and.dbg>0) write(luout,*) 'x2c: c2u matpow done' + if (master.and.dbg>0) write(luout,*) pname//': c2u matpow done' call ga_dgemm('n','t',nc,nu,nc,1.0d0,g_temp,g_u2c, & 0.0d0,g_c2u) if (.not. ga_destroy(g_temp)) - & call errquit('x2c1e: error destroy temp',55, GA_ERR) + & call errquit(pname//': error destroy temp',55, GA_ERR) - if (master.and.dbg>0) write(luout,*) 'x2c: c2u done' + if (master.and.dbg>0) write(luout,*) pname//': c2u done' c check c2u * u2c @@ -357,9 +357,9 @@ c c2u*u2c must be a unit matrix of dimension nc end if if (.not. ga_destroy(g_temp)) - & call errquit('x2c1e: error destroy temp',56, GA_ERR) + & call errquit(pname//': error destroy temp',56, GA_ERR) - if (master.and.dbg>0) write(luout,*) 'x2c: c2u done' + if (master.and.dbg>0) write(luout,*) pname//': c2u done' end if ! needc2u @@ -381,12 +381,12 @@ c P(u) = u2c P(c) u2c^T. if (.not. ga_create(MT_DBL,nu,nu,'densu',1,1,g_densu)) & call errquit(pname//': error creating densu',58,GA_ERR) - if (master.and.dbg>0) write(luout,*) 'x2c: dens c2u start' + if (master.and.dbg>0) write(luout,*) pname//': dens c2u start' call ga_zero(g_densu) call ga_dgemm('n','t',nc,nu,nc, 1.0d0, & g_dens(1),g_u2c,0.0d0,g_temp) - if (master.and.dbg>0) write(luout,*) 'x2c: dens c2u step1' + if (master.and.dbg>0) write(luout,*) pname//': dens c2u step1' call ga_dgemm('n','n',nu,nu,nc ,1.0d0, & g_u2c, g_temp, 0.0d0,g_densu) call ga_symmetrize(g_densu) @@ -394,7 +394,7 @@ c P(u) = u2c P(c) u2c^T. if (.not. ga_destroy(g_temp)) & call errquit(pname//': error destroy temp',57, GA_ERR) - if (master.and.dbg>0) write(luout,*) 'x2c: dens c2u done' + if (master.and.dbg>0) write(luout,*) pname//': dens c2u done' else @@ -419,7 +419,7 @@ c ------------------------------------ & errquit(pname//': ga_create g_temp failed',59,GA_ERR) call ga_zero(g_temp) - if (master.and.dbg>0) write(luout,*) 'x2c: debug S:' + if (master.and.dbg>0) write(luout,*) pname//': debug S:' call ga_dgemm('n','n',nu,nu,nu, 1.0d0, & g_densu,g_s,0.0d0,g_temp) @@ -427,9 +427,9 @@ c ------------------------------------ sum = ga_trace_diag(g_temp) if (master) write (luout,'(1x,a,1x,e15.7)') - & 'calc_x2c: tr(P * S) : ',sum + & pname//': tr(P * S) : ',sum - if (master.and.dbg>0) write(luout,*) 'x2c: debug T:' + if (master.and.dbg>0) write(luout,*) pname//': debug T:' call ga_dgemm('n','n',nu,nu,nu, 1.0d0, & g_densu,g_t,0.0d0,g_temp) @@ -437,10 +437,10 @@ c ------------------------------------ sum = ga_trace_diag(g_temp) if (master) write (luout,'(1x,a,1x,e15.7)') - & 'calc_x2c: tr(P * T) : ',sum + & pname//': tr(P * T) : ',sum energy = energy + sum - if (master.and.dbg>0) write(luout,*) 'x2c: debug V:' + if (master.and.dbg>0) write(luout,*) pname//': debug V:' call ga_dgemm('n','n',nu,nu,nu, 1.0d0, & g_densu,g_v,0.0d0,g_temp) @@ -448,14 +448,14 @@ c ------------------------------------ sum = ga_trace_diag(g_temp) if (master) write (luout,'(1x,a,1x,e15.7)') - & 'calc_x2c: tr(P * V) : ',sum + & pname//': tr(P * V) : ',sum energy = energy + sum if (.not. ga_destroy(g_temp)) call errquit & (pname//': temp ga corrupt?',59, GA_ERR) if (master) write (luout,'(1x,a,1x,e15.7)') - & 'calc_x2c: 1e energy : ',energy + & pname//': 1e energy : ',energy c ---------------------------------------------------------- c as this routine gets embedded in the scalar DFT framework, @@ -536,7 +536,7 @@ c --------------------------------------------------------------- if (analytic_pvp) then if (master) write (luout,*) - & 'x2c: calculating analytic p.Vp integrals' + & pname//': calculating analytic p.Vp integrals' c add scalar part p.Vp to g_w: call int_1e_ga(ubas, ubas ,g_w, 'pvp' ,oskel) @@ -552,10 +552,11 @@ c integrals are done analytically c -------------------------------------------------- if (analytic_pvp .and. .not.modelpot_2e) then - if (master) write(luout,*)'x2c: skipping numerical W integrals' + if (master) write(luout,*) + & pname//': skipping numerical W integrals' else - if (master) write(luout,*) 'x2c: calculating W numerically' + if (master) write(luout,*) pname//': calculating W numerically' if (modelpot_2e .and. master) & write(luout,*) ' (2e model pot. only)' @@ -575,14 +576,14 @@ c g_vxc has the right dimension already c transform to ubas: tmpv = c2u^T g_tmpv c2u, add to g_w if(.not.ga_create(mt_dbl,nc,nu,'temp',0,0,g_temp)) - & call errquit('x2c1e: error creating temp',148, GA_ERR) + & call errquit(pname//': error creating temp',148, GA_ERR) call ga_zero(g_temp) call ga_dgemm('n','n',nc,nu,nc, 1.0d0, & g_tmpv,g_c2u,0.0d0,g_temp) - if (master.and.dbg>0) write(luout,*) 'x2c: g_w c2u step1' + if (master.and.dbg>0) write(luout,*) pname//': g_w c2u step1' call ga_dgemm('t','n',nu,nu,nc ,1.0d0, & g_c2u, g_temp, 1.0d0,g_w) - if (master.and.dbg>0) write(luout,*) 'x2c: g_w c2u step2' + if (master.and.dbg>0) write(luout,*) pname//': g_w c2u step2' if (.not. ga_destroy(g_tmpv)) call errquit & (pname//': ga corrupt?',147, GA_ERR) if (.not. ga_destroy(g_temp)) call errquit @@ -604,7 +605,7 @@ c sanity checks: if (.not.needu2c) then if (g_X.ne.g_x2c) call errquit( - & 'x2c1e: g_X/g_x2c inconsistency 1',g_X-g_x2c, UNKNOWN_ERR) + & pname//': g_X/g_x2c inconsistency 1',g_X-g_x2c, UNKNOWN_ERR) end if c ----------------------------------------------- @@ -918,9 +919,10 @@ c store in g_x2c. Otherwise, we are already done c ---------------------------------------------- if (needu2c) then - if (dbg>0.and.master) write(luout,*) 'x2c: u2c trafo of result' + if (dbg>0.and.master) write(luout,*) + & pname//': u2c trafo of result' if (.not. ga_create(MT_DBL,nc,nu,'temp',1,1,g_temp)) - & call errquit('x2c1e: ga_create failed temp',77, + & call errquit(pname//': ga_create failed temp',77, & GA_ERR) if (g_X.eq.g_x2c) call errquit( & pname//': g_X/g_x2c inconsistency 3',g_X-g_x2c, UNKNOWN_ERR) @@ -933,7 +935,7 @@ c same. Hence, g_x2c is over-written here & g_temp,g_u2c, 0.0d0,g_x2c) if (.not. ga_destroy(g_temp)) - & call errquit('x2c1e: ga_destroy failed temp',77,GA_ERR) + & call errquit(pname//': ga_destroy failed temp',77,GA_ERR) end if ! needu2c call ga_symmetrize(g_x2c) @@ -942,7 +944,7 @@ c de-allocate g_X, if needed, and related arrays if (needu2c) then if (.not. ga_destroy(g_X)) - & call errquit('x2c1e: ga_destroy failed g_X',61,GA_ERR) + & call errquit(pname//': ga_destroy failed g_X',61,GA_ERR) if (.not.keepU) then if (.not. ga_destroy(g_u2c)) call errquit