diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index ec4ddbb4fc..39dcb60f47 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -736,6 +736,8 @@ let "myexit+=$?" let "myexit+=$?" ./runtests.mpi.unix procs $np dft_nio_r2scan let "myexit+=$?" +./runtests.mpi.unix procs $np cosmo_h2cco2_opt +let "myexit+=$?" if [[ "$what" != "flaky" ]]; then echo echo "the number of failed tests is" $myexit diff --git a/QA/tests/cosmo_h2cco2_opt/cosmo_h2cco2_opt.nw b/QA/tests/cosmo_h2cco2_opt/cosmo_h2cco2_opt.nw new file mode 100644 index 0000000000..3103a47ae7 --- /dev/null +++ b/QA/tests/cosmo_h2cco2_opt/cosmo_h2cco2_opt.nw @@ -0,0 +1,80 @@ +echo + +start + +geometry + o 0.00000000 -1.11909860 -0.09529177 + o 0.00000000 1.11909860 -0.09529177 + c 0.00000000 0.00000000 0.66838924 + c 0.00000000 0.00000000 1.99717688 + h 0.00000000 -0.92756722 2.53578926 + h 0.00000000 0.92756722 2.53578926 +end + +charge -2 + +basis spherical + * library 6-31g* +end + +title "new potential" + +cosmo +ificos 1 ; minbem 3 +do_gasphase f +end + +driver +maxiter 99 + clear +end +dft +xc hfexch +end +task dft optimize + +title "old potential" +geometry + o 0.00000000 -1.11909860 -0.09529177 + o 0.00000000 1.11909860 -0.09529177 + c 0.00000000 0.00000000 0.66838924 + c 0.00000000 0.00000000 1.99717688 + h 0.00000000 -0.92756722 2.53578926 + h 0.00000000 0.92756722 2.53578926 +end + +cosmo + no_potcor + do_gasphase f +ificos 1 ; minbem 3 +print cosmo_energies +end + +driver + clear +end + + +task scf optimize ignore +title "GEPOL cavity" +geometry + o 0.00000000 -1.11909860 -0.09529177 + o 0.00000000 1.11909860 -0.09529177 + c 0.00000000 0.00000000 0.66838924 + c 0.00000000 0.00000000 1.99717688 + h 0.00000000 -0.92756722 2.53578926 + h 0.00000000 0.92756722 2.53578926 +end + +cosmo + do_gasphase f + cavity ses + ndiv xfine +end +unset cosmo:ptcor +driver + clear +end + + +task scf optimize ignore diff --git a/QA/tests/cosmo_h2cco2_opt/cosmo_h2cco2_opt.out b/QA/tests/cosmo_h2cco2_opt/cosmo_h2cco2_opt.out new file mode 100644 index 0000000000..8e66ad1bcd --- /dev/null +++ b/QA/tests/cosmo_h2cco2_opt/cosmo_h2cco2_opt.out @@ -0,0 +1,20291 @@ + argument 1 = /data/edo/nwchem/nwchem-ses-pull//QA/tests/cosmo_h2cco2_opt/cosmo_h2cco2_opt.nw + NWChem w/ OpenMP: maximum threads = 2 + + + +============================== echo of input deck ============================== +echo + +start + +geometry + o 0.00000000 -1.11909860 -0.09529177 + o 0.00000000 1.11909860 -0.09529177 + c 0.00000000 0.00000000 0.66838924 + c 0.00000000 0.00000000 1.99717688 + h 0.00000000 -0.92756722 2.53578926 + h 0.00000000 0.92756722 2.53578926 +end + +charge -2 + +basis spherical + * library 6-31g* +end + +title "new potential" + +cosmo +ificos 1 ; minbem 3 +do_gasphase f +end + +driver +maxiter 99 + clear +end +dft +xc hfexch +end +task dft optimize + +title "old potential" +geometry + o 0.00000000 -1.11909860 -0.09529177 + o 0.00000000 1.11909860 -0.09529177 + c 0.00000000 0.00000000 0.66838924 + c 0.00000000 0.00000000 1.99717688 + h 0.00000000 -0.92756722 2.53578926 + h 0.00000000 0.92756722 2.53578926 +end + +cosmo + no_potcor + do_gasphase f +ificos 1 ; minbem 3 +print cosmo_energies +end + +driver + clear +end + + +task scf optimize ignore +title "GEPOL cavity" +geometry + o 0.00000000 -1.11909860 -0.09529177 + o 0.00000000 1.11909860 -0.09529177 + c 0.00000000 0.00000000 0.66838924 + c 0.00000000 0.00000000 1.99717688 + h 0.00000000 -0.92756722 2.53578926 + h 0.00000000 0.92756722 2.53578926 +end + +cosmo + do_gasphase f + cavity ses + ndiv xfine +end +unset cosmo:ptcor +driver + clear +end + + +task scf optimize ignore +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 7.2.3 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2022 + 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 = mica + program = /data/edo/nwchem/nwchem-ses-pull//bin/LINUX64/nwchem + date = Thu Aug 21 10:32:37 2025 + + compiled = Thu_Aug_21_10:32:10_2025 + source = /data/edo/nwchem/nwchem-ses-pull/ + nwchem branch = 7.2.3 + nwchem revision = v7.2.0-beta1-1525-g5af544b22b + ga revision = 5.9.2 + use scalapack = T + input = /data/edo/nwchem/nwchem-ses-pull//QA/tests/cosmo_h2cco2_opt/cosmo_h2cco2_opt.nw + prefix = cosmo_h2cco2_opt. + data base = ./cosmo_h2cco2_opt.db + status = startup + nproc = 3 + time left = -1s + + + + Memory information + ------------------ + + heap = 26214400 doubles = 200.0 Mbytes + stack = 26214397 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857597 doubles = 800.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + C2V symmetry detected + + ------ + auto-z + ------ + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 o 8.0000 0.00000000 -1.11909860 -0.74663533 + 2 o 8.0000 0.00000000 1.11909860 -0.74663533 + 3 c 6.0000 0.00000000 0.00000000 0.01704568 + 4 c 6.0000 0.00000000 0.00000000 1.34583332 + 5 h 1.0000 0.00000000 -0.92756722 1.88444570 + 6 h 1.0000 0.00000000 0.92756722 1.88444570 + + Atomic Mass + ----------- + + o 15.994910 + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 103.3732581554 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 4 + + Symmetry unique atoms + + 1 3 4 5 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 3 1.35484 + 2 Stretch 2 3 1.35484 + 3 Stretch 3 4 1.32879 + 4 Stretch 4 5 1.07261 + 5 Stretch 4 6 1.07261 + 6 Bend 1 3 2 111.38018 + 7 Bend 1 3 4 124.30991 + 8 Bend 2 3 4 124.30991 + 9 Bend 3 4 5 120.14254 + 10 Bend 3 4 6 120.14254 + 11 Bend 5 4 6 119.71492 + 12 Torsion 1 3 4 5 0.00000 + 13 Torsion 1 3 4 6 180.00000 + 14 Torsion 2 3 4 5 180.00000 + 15 Torsion 2 3 4 6 0.00000 + + + XYZ format geometry + ------------------- + 6 + geometry + o 0.00000000 -1.11909860 -0.74663533 + o 0.00000000 1.11909860 -0.74663533 + c 0.00000000 0.00000000 0.01704568 + c 0.00000000 0.00000000 1.34583332 + h 0.00000000 -0.92756722 1.88444570 + h 0.00000000 0.92756722 1.88444570 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 3 c | 1 o | 2.56028 | 1.35484 + 3 c | 2 o | 2.56028 | 1.35484 + 4 c | 3 c | 2.51104 | 1.32879 + 5 h | 4 c | 2.02693 | 1.07261 + 6 h | 4 c | 2.02693 | 1.07261 + ------------------------------------------------------------------------------ + number of included internuclear distances: 5 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 1 o | 3 c | 2 o | 111.38 + 1 o | 3 c | 4 c | 124.31 + 2 o | 3 c | 4 c | 124.31 + 3 c | 4 c | 5 h | 120.14 + 3 c | 4 c | 6 h | 120.14 + 5 h | 4 c | 6 h | 119.71 + ------------------------------------------------------------------------------ + number of included internuclear angles: 6 + ============================================================================== + + + + + + Summary of "ao basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * 6-31g* on all atoms + + + new potential + ------------- + + Deleted DRIVER restart files + + xc_inp: hfexch multiplicative factor not found. + + + NWChem Geometry Optimization + ---------------------------- + + + + + new potential + + + no constraints, skipping 0.0000000000000000 + maximum gradient threshold (gmax) = 0.000450 + rms gradient threshold (grms) = 0.000300 + maximum cartesian step threshold (xmax) = 0.001800 + rms cartesian step threshold (xrms) = 0.001200 + fixed trust radius (trust) = 0.300000 + maximum step size to saddle (sadstp) = 0.100000 + energy precision (eprec) = 5.0D-06 + maximum number of steps (nptopt) = 99 + initial hessian option (inhess) = 0 + line search option (linopt) = 1 + hessian update option (modupd) = 1 + saddle point option (modsad) = 0 + initial eigen-mode to follow (moddir) = 0 + initial variable to follow (vardir) = 0 + follow first negative mode (firstneg) = T + apply conjugacy (opcg) = F + source of zmatrix = autoz + + + ------------------- + Energy Minimization + ------------------- + + + Names of Z-matrix variables + 1 2 3 4 5 + 6 7 8 9 10 + 11 12 13 14 15 + + Variables with the same non-blank name are constrained to be equal + + + Using diagonal initial Hessian + Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 + + -------- + Step 0 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 o 8.0000 0.00000000 -1.11909860 -0.74663533 + 2 o 8.0000 0.00000000 1.11909860 -0.74663533 + 3 c 6.0000 0.00000000 0.00000000 0.01704568 + 4 c 6.0000 0.00000000 0.00000000 1.34583332 + 5 h 1.0000 0.00000000 -0.92756722 1.88444570 + 6 h 1.0000 0.00000000 0.92756722 1.88444570 + + Atomic Mass + ----------- + + o 15.994910 + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 103.3732581554 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 4 + + Symmetry unique atoms + + 1 3 4 5 + + + NWChem DFT Module + ----------------- + + + new potential + + + Basis "ao basis" -> "ao basis" (spherical) + ----- + o (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 5.48467170E+03 0.001831 + 1 S 8.25234950E+02 0.013950 + 1 S 1.88046960E+02 0.068445 + 1 S 5.29645000E+01 0.232714 + 1 S 1.68975700E+01 0.470193 + 1 S 5.79963530E+00 0.358521 + + 2 S 1.55396160E+01 -0.110778 + 2 S 3.59993360E+00 -0.148026 + 2 S 1.01376180E+00 1.130767 + + 3 P 1.55396160E+01 0.070874 + 3 P 3.59993360E+00 0.339753 + 3 P 1.01376180E+00 0.727159 + + 4 S 2.70005800E-01 1.000000 + + 5 P 2.70005800E-01 1.000000 + + 6 D 8.00000000E-01 1.000000 + + c (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.04752490E+03 0.001835 + 1 S 4.57369510E+02 0.014037 + 1 S 1.03948690E+02 0.068843 + 1 S 2.92101550E+01 0.232184 + 1 S 9.28666300E+00 0.467941 + 1 S 3.16392700E+00 0.362312 + + 2 S 7.86827240E+00 -0.119332 + 2 S 1.88128850E+00 -0.160854 + 2 S 5.44249300E-01 1.143456 + + 3 P 7.86827240E+00 0.068999 + 3 P 1.88128850E+00 0.316424 + 3 P 5.44249300E-01 0.744308 + + 4 S 1.68714400E-01 1.000000 + + 5 P 1.68714400E-01 1.000000 + + 6 D 8.00000000E-01 1.000000 + + h (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.87311370E+01 0.033495 + 1 S 2.82539370E+00 0.234727 + 1 S 6.40121700E-01 0.813757 + + 2 S 1.61277800E-01 1.000000 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + van der Waals surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.11478971 -1.41093619 1.720 + 2 0.00000000 2.11478971 -1.41093619 1.720 + 3 0.00000000 0.00000000 0.03221166 2.000 + 4 0.00000000 0.00000000 2.54325619 2.000 + 5 0.00000000 -1.75284788 3.56108601 1.300 + 6 0.00000000 1.75284788 3.56108601 1.300 + number of segments per atom = 320 + number of points per atom = 320 + atom ( nspa, nppa ) + ---------------------- + 1 ( 197, 0 ) 0 + 2 ( 197, 0 ) 0 + 3 ( 96, 0 ) 0 + 4 ( 184, 0 ) 0 + 5 ( 120, 0 ) 0 + 6 ( 120, 0 ) 0 + number of -cosmo- surface points = 914 + molecular surface = 88.928 angstrom**2 + molecular volume = 70.318 angstrom**3 + G(cav/disp) = 1.305 kcal/mol + -lineq- algorithm = 0 + -bem- low level = 3 + -bem- from -icosahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : -2 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 60 + number of shells: 28 + Convergence on energy requested: 1.00D-06 + 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-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -225.82567784 + + Renormalizing density from 30.00 to 32 + + Non-variational initial energy + ------------------------------ + + Total energy = -236.069883 + 1-e energy = -547.709226 + 2-e energy = 208.266085 + HOMO = 0.422208 + LUMO = 0.673818 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 b2 10 a1 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b2 19 b1 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b2 + + Time after variat. SCF: 0.3 + Time prior to 1st pass: 0.3 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871350 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.508D+04 #integrals = 4.812D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.68 25680056 + Stack Space remaining (MW): 26.21 26213924 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + COSMO solvation phase + d= 0,ls=0.0,diis 1 -226.4551368347 -3.30D+02 2.93D-02 2.30D+00 0.6 + d= 0,ls=0.0,diis 2 -226.6950402128 -2.40D-01 5.62D-03 4.06D-01 0.8 + d= 0,ls=0.0,diis 3 -226.7411599443 -4.61D-02 2.00D-03 5.73D-03 1.0 + d= 0,ls=0.0,diis 4 -226.7421582964 -9.98D-04 6.62D-04 1.10D-03 1.2 + d= 0,ls=0.0,diis 5 -226.7423181252 -1.60D-04 1.52D-04 4.38D-05 1.3 + Resetting Diis + d= 0,ls=0.0,diis 6 -226.7423283405 -1.02D-05 5.26D-05 4.95D-06 1.5 + d= 0,ls=0.0,diis 7 -226.7423299847 -1.64D-06 1.43D-05 5.48D-07 1.7 + d= 0,ls=0.0,diis 8 -226.7423301581 -1.73D-07 7.77D-06 1.05D-07 1.9 + + + Total DFT energy = -226.742330158088 + One electron energy = -545.842929434352 + Coulomb energy = 230.881316519311 + Exchange-Corr. energy = -28.143477483503 + Nuclear repulsion energy = 103.373258155412 + + COSMO energy = 12.989502085044 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 1.7s + + + COSMO solvation results + ----------------------- + + skipped: no gas phase energy + sol phase energy = -226.742330158088 + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 8.0 8.0 + a2 1.0 1.0 + b1 2.0 2.0 + b2 5.0 5.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-2.039568D+01 Symmetry=b2 + MO Center= -4.4D-48, -7.2D-17, -7.5D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.704210 1 O s 15 -0.704210 2 O s + + Vector 2 Occ=2.000000D+00 E=-2.039562D+01 Symmetry=a1 + MO Center= -1.2D-37, -8.9D-18, -7.5D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.704201 1 O s 15 0.704201 2 O s + + Vector 3 Occ=2.000000D+00 E=-1.124005D+01 Symmetry=a1 + MO Center= -1.9D-17, -3.6D-20, 1.7D-02, r^2= 2.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.996204 3 C s + + Vector 4 Occ=2.000000D+00 E=-1.110185D+01 Symmetry=a1 + MO Center= 1.3D-17, -1.5D-17, 1.3D+00, r^2= 2.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.996008 4 C s + + Vector 5 Occ=2.000000D+00 E=-1.232359D+00 Symmetry=a1 + MO Center= 1.1D-15, -1.1D-15, -5.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.308851 1 O s 20 0.308851 2 O s + 2 0.283997 1 O s 16 0.283997 2 O s + 30 0.227105 3 C s 1 -0.133486 1 O s + 15 -0.133486 2 O s 29 -0.119977 3 C s + 33 -0.078036 3 C pz 34 0.078118 3 C s + + Vector 6 Occ=2.000000D+00 E=-1.121219D+00 Symmetry=b2 + MO Center= -1.6D-20, 1.6D-16, -6.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.382667 1 O s 20 -0.382667 2 O s + 2 0.330490 1 O s 16 -0.330490 2 O s + 32 -0.190290 3 C py 1 -0.154980 1 O s + 15 0.154980 2 O s 5 0.037534 1 O pz + 19 -0.037534 2 O pz 4 0.032768 1 O py + + Vector 7 Occ=2.000000D+00 E=-9.034155D-01 Symmetry=a1 + MO Center= -7.6D-16, 8.5D-16, 8.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323914 4 C s 48 0.309670 4 C s + 33 0.231763 3 C pz 30 0.179936 3 C s + 43 -0.180689 4 C s 6 -0.141776 1 O s + 20 -0.141776 2 O s 2 -0.109851 1 O s + 16 -0.109851 2 O s 57 0.108376 5 H s + + Vector 8 Occ=2.000000D+00 E=-6.276805D-01 Symmetry=a1 + MO Center= -2.8D-16, 7.5D-15, 6.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.281075 4 C pz 30 0.268408 3 C s + 48 -0.178075 4 C s 6 -0.176629 1 O s + 20 -0.176629 2 O s 34 0.174635 3 C s + 57 -0.147093 5 H s 59 -0.147093 6 H s + 4 0.145006 1 O py 18 -0.145006 2 O py + + Vector 9 Occ=2.000000D+00 E=-5.378821D-01 Symmetry=b2 + MO Center= -2.6D-17, 1.1D-13, 8.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.334233 4 C py 32 0.215107 3 C py + 50 0.188320 4 C py 57 -0.183693 5 H s + 59 0.183693 6 H s 5 -0.166777 1 O pz + 19 0.166777 2 O pz 58 -0.150966 5 H s + 60 0.150966 6 H s 9 -0.128634 1 O pz + + Vector 10 Occ=2.000000D+00 E=-5.233133D-01 Symmetry=a1 + MO Center= -1.5D-16, -1.3D-13, -4.7D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.341088 3 C pz 4 -0.290682 1 O py + 18 0.290682 2 O py 47 -0.247717 4 C pz + 8 -0.224380 1 O py 22 0.224380 2 O py + 51 -0.164196 4 C pz 6 0.143598 1 O s + 20 0.143598 2 O s 57 -0.091889 5 H s + + Vector 11 Occ=2.000000D+00 E=-4.649367D-01 Symmetry=b1 + MO Center= -1.6D-15, 1.6D-15, -3.1D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.310604 1 O px 17 0.310604 2 O px + 31 0.285472 3 C px 7 0.241526 1 O px + 21 0.241526 2 O px 35 0.186162 3 C px + 45 0.156176 4 C px 49 0.116625 4 C px + + Vector 12 Occ=2.000000D+00 E=-4.362295D-01 Symmetry=b2 + MO Center= 1.8D-16, 1.4D-14, 1.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.287798 3 C py 46 -0.232344 4 C py + 5 -0.224014 1 O pz 19 0.224014 2 O pz + 4 -0.208617 1 O py 18 -0.208617 2 O py + 58 0.201087 5 H s 60 -0.201087 6 H s + 9 -0.186949 1 O pz 23 0.186949 2 O pz + + Vector 13 Occ=2.000000D+00 E=-3.480559D-01 Symmetry=a1 + MO Center= 3.7D-17, 1.6D-15, -5.6D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.386191 1 O pz 19 0.386191 2 O pz + 9 0.343768 1 O pz 23 0.343768 2 O pz + 48 -0.258610 4 C s 47 0.185140 4 C pz + 33 -0.174279 3 C pz 37 0.111084 3 C pz + 51 0.106788 4 C pz 4 -0.096789 1 O py + + Vector 14 Occ=2.000000D+00 E=-3.212514D-01 Symmetry=a2 + MO Center= -1.6D-16, -1.7D-15, -7.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.427674 1 O px 17 -0.427674 2 O px + 7 0.395410 1 O px 21 -0.395410 2 O px + 38 -0.035551 3 C d -2 + + Vector 15 Occ=2.000000D+00 E=-3.007855D-01 Symmetry=b2 + MO Center= -1.2D-24, -5.9D-15, -6.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.349977 1 O py 18 0.349977 2 O py + 8 0.323961 1 O py 22 0.323961 2 O py + 5 -0.282380 1 O pz 19 0.282380 2 O pz + 9 -0.229051 1 O pz 23 0.229051 2 O pz + 36 0.122911 3 C py 6 0.069040 1 O s + + Vector 16 Occ=2.000000D+00 E=-2.333132D-01 Symmetry=b1 + MO Center= 1.3D-15, -6.5D-17, 7.6D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.505468 4 C px 45 0.425210 4 C px + 3 -0.224208 1 O px 17 -0.224208 2 O px + 7 -0.220869 1 O px 21 -0.220869 2 O px + 31 0.138391 3 C px 35 0.043337 3 C px + 41 -0.041003 3 C d 1 + + Vector 17 Occ=0.000000D+00 E= 3.321727D-01 Symmetry=a1 + MO Center= 1.5D-15, -2.4D-14, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.930442 4 C s 58 -1.569288 5 H s + 60 -1.569288 6 H s 51 0.966297 4 C pz + 37 0.238083 3 C pz 47 0.194962 4 C pz + 6 0.130505 1 O s 20 0.130505 2 O s + 43 -0.121322 4 C s 44 0.095206 4 C s + + Vector 18 Occ=0.000000D+00 E= 3.425101D-01 Symmetry=b1 + MO Center= -1.0D-15, 1.2D-15, 2.7D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.900931 3 C px 49 -0.680029 4 C px + 31 0.489878 3 C px 7 -0.358248 1 O px + 21 -0.358248 2 O px 3 -0.210272 1 O px + 17 -0.210272 2 O px 45 -0.188082 4 C px + 55 0.038096 4 C d 1 + + Vector 19 Occ=0.000000D+00 E= 3.658037D-01 Symmetry=b2 + MO Center= -2.8D-22, 2.4D-14, 1.9D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.901186 5 H s 60 -1.901186 6 H s + 50 1.886177 4 C py 36 -0.448117 3 C py + 46 0.316373 4 C py 6 -0.136713 1 O s + 20 0.136713 2 O s 32 0.114495 3 C py + 5 0.082192 1 O pz 19 -0.082192 2 O pz + + Vector 20 Occ=0.000000D+00 E= 5.364176D-01 Symmetry=a1 + MO Center= 1.2D-16, -9.9D-15, 9.9D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.617387 3 C s 51 2.461608 4 C pz + 48 -2.371315 4 C s 37 0.945307 3 C pz + 6 -0.747416 1 O s 20 -0.747416 2 O s + 8 -0.461653 1 O py 22 0.461653 2 O py + 9 -0.374727 1 O pz 23 -0.374727 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.534956D-01 Symmetry=a1 + MO Center= 1.4D-16, -7.6D-14, 2.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.260583 3 C pz 48 -3.109169 4 C s + 51 2.120339 4 C pz 6 1.302548 1 O s + 20 1.302548 2 O s 8 0.833806 1 O py + 22 -0.833806 2 O py 34 0.479020 3 C s + 33 0.296143 3 C pz 30 0.255845 3 C s + + Vector 22 Occ=0.000000D+00 E= 5.815799D-01 Symmetry=b2 + MO Center= 4.9D-30, 8.1D-14, 3.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 2.824012 3 C py 50 -1.522248 4 C py + 6 1.480700 1 O s 20 -1.480700 2 O s + 58 -0.973098 5 H s 60 0.973098 6 H s + 9 0.688852 1 O pz 23 -0.688852 2 O pz + 8 0.465835 1 O py 22 0.465835 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.394653D-01 Symmetry=b1 + MO Center= 2.8D-15, 2.2D-17, 7.7D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.829710 4 C px 35 -0.718727 3 C px + 31 0.629602 3 C px 49 -0.631105 4 C px + 3 0.104040 1 O px 17 0.104040 2 O px + 7 0.088896 1 O px 21 0.088896 2 O px + 41 -0.053387 3 C d 1 55 0.047570 4 C d 1 + + Vector 24 Occ=0.000000D+00 E= 8.870898D-01 Symmetry=a1 + MO Center= 1.0D-15, 3.1D-14, -2.4D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.884430 3 C pz 48 -1.591999 4 C s + 30 0.897975 3 C s 6 0.693663 1 O s + 20 0.693663 2 O s 34 -0.673622 3 C s + 33 -0.585679 3 C pz 47 0.296040 4 C pz + 8 0.235442 1 O py 22 -0.235442 2 O py + + Vector 25 Occ=0.000000D+00 E= 9.297184D-01 Symmetry=a1 + MO Center= -2.5D-15, 1.9D-13, 7.3D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 2.019505 3 C pz 34 1.088852 3 C s + 44 -0.881315 4 C s 30 -0.706675 3 C s + 51 0.665655 4 C pz 6 0.432048 1 O s + 20 0.432048 2 O s 57 -0.389280 5 H s + 59 -0.389280 6 H s 33 -0.376005 3 C pz + + Vector 26 Occ=0.000000D+00 E= 9.312822D-01 Symmetry=b2 + MO Center= 4.0D-21, -2.1D-13, 1.1D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.269746 3 C py 32 -1.015781 3 C py + 6 0.485798 1 O s 20 -0.485798 2 O s + 50 0.450771 4 C py 58 0.422047 5 H s + 60 -0.422047 6 H s 4 -0.214772 1 O py + 18 -0.214772 2 O py 46 -0.188408 4 C py + + Vector 27 Occ=0.000000D+00 E= 9.520818D-01 Symmetry=b1 + MO Center= -9.6D-16, 5.8D-16, 6.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.363839 3 C px 49 -1.125931 4 C px + 31 -0.848107 3 C px 45 0.732339 4 C px + 7 -0.140926 1 O px 21 -0.140926 2 O px + 3 -0.093018 1 O px 17 -0.093018 2 O px + 41 -0.059916 3 C d 1 10 -0.038363 1 O d -2 + + Vector 28 Occ=0.000000D+00 E= 1.019833D+00 Symmetry=a1 + MO Center= -1.0D-16, 3.7D-15, 6.1D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.726399 4 C s 34 -1.464233 3 C s + 37 -0.919829 3 C pz 47 -0.743378 4 C pz + 33 -0.598492 3 C pz 30 0.434937 3 C s + 57 -0.325461 5 H s 59 -0.325461 6 H s + 8 -0.159399 1 O py 22 0.159399 2 O py + + Vector 29 Occ=0.000000D+00 E= 1.141513D+00 Symmetry=b2 + MO Center= -2.0D-21, -2.0D-15, 2.3D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 3.280648 4 C py 36 -2.667039 3 C py + 58 1.301214 5 H s 60 -1.301214 6 H s + 6 -1.056826 1 O s 20 1.056826 2 O s + 46 -0.813385 4 C py 9 -0.655566 1 O pz + 23 0.655566 2 O pz 8 -0.531256 1 O py + + Vector 30 Occ=0.000000D+00 E= 1.236809D+00 Symmetry=b2 + MO Center= -4.4D-21, 2.5D-14, 8.1D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.808036 4 C py 58 1.337057 5 H s + 60 -1.337057 6 H s 46 -0.911056 4 C py + 57 -0.447153 5 H s 59 0.447153 6 H s + 36 -0.443648 3 C py 8 0.429749 1 O py + 22 0.429749 2 O py 32 0.318173 3 C py + + Vector 31 Occ=0.000000D+00 E= 1.271864D+00 Symmetry=a1 + MO Center= -1.4D-16, 1.0D-14, 4.3D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.598631 4 C s 44 -0.975140 4 C s + 58 -0.847111 5 H s 60 -0.847111 6 H s + 8 0.622297 1 O py 22 -0.622297 2 O py + 51 0.534618 4 C pz 4 -0.457687 1 O py + 18 0.457687 2 O py 47 -0.442798 4 C pz + + Vector 32 Occ=0.000000D+00 E= 1.294492D+00 Symmetry=a1 + MO Center= 8.4D-18, -2.6D-14, 4.9D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 2.592264 3 C s 51 1.415032 4 C pz + 37 0.854040 3 C pz 58 -0.840708 5 H s + 60 -0.840708 6 H s 8 -0.608906 1 O py + 22 0.608906 2 O py 47 -0.547687 4 C pz + 57 0.496898 5 H s 59 0.496898 6 H s + + Vector 33 Occ=0.000000D+00 E= 1.346054D+00 Symmetry=a2 + MO Center= -2.6D-17, 2.1D-14, -7.4D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.762955 1 O px 21 0.762955 2 O px + 3 0.700719 1 O px 17 -0.700719 2 O px + 52 0.047648 4 C d -2 10 0.041694 1 O d -2 + 24 0.041694 2 O d -2 + + Vector 34 Occ=0.000000D+00 E= 1.351135D+00 Symmetry=a1 + MO Center= 6.2D-16, 6.4D-15, -3.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 2.956117 4 C s 34 -2.675662 3 C s + 44 -1.112373 4 C s 51 -1.049471 4 C pz + 30 0.843387 3 C s 37 -0.602356 3 C pz + 9 -0.530467 1 O pz 23 -0.530467 2 O pz + 5 0.462529 1 O pz 19 0.462529 2 O pz + + Vector 35 Occ=0.000000D+00 E= 1.406538D+00 Symmetry=b1 + MO Center= -5.6D-16, -2.1D-14, -7.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.945467 1 O px 21 0.945467 2 O px + 35 -0.931512 3 C px 3 -0.685400 1 O px + 17 -0.685400 2 O px 49 0.278647 4 C px + 31 0.232214 3 C px 55 -0.057190 4 C d 1 + 13 0.045242 1 O d 1 27 0.045242 2 O d 1 + + Vector 36 Occ=0.000000D+00 E= 1.444395D+00 Symmetry=b2 + MO Center= 1.5D-17, 5.3D-14, -5.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.430817 3 C py 50 -0.773923 4 C py + 8 -0.661481 1 O py 22 -0.661481 2 O py + 9 0.557860 1 O pz 23 -0.557860 2 O pz + 4 0.509204 1 O py 18 0.509204 2 O py + 6 0.498840 1 O s 20 -0.498840 2 O s + + Vector 37 Occ=0.000000D+00 E= 1.470205D+00 Symmetry=a1 + MO Center= -2.9D-17, -5.0D-14, 3.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 6.488650 4 C s 34 -5.477809 3 C s + 37 -3.722995 3 C pz 51 -1.977497 4 C pz + 44 -1.276938 4 C s 30 1.134737 3 C s + 9 0.904861 1 O pz 23 0.904861 2 O pz + 58 -0.500439 5 H s 60 -0.500439 6 H s + + Vector 38 Occ=0.000000D+00 E= 1.501164D+00 Symmetry=b2 + MO Center= 6.8D-18, -1.4D-14, 1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.917681 4 C py 36 -1.330098 3 C py + 57 0.597943 5 H s 59 -0.597943 6 H s + 5 -0.532749 1 O pz 19 0.532749 2 O pz + 9 0.493976 1 O pz 23 -0.493976 2 O pz + 58 0.460393 5 H s 60 -0.460393 6 H s + + Vector 39 Occ=0.000000D+00 E= 1.747595D+00 Symmetry=b1 + MO Center= -1.1D-16, 1.3D-13, 2.7D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.585887 3 C d 1 55 -0.474310 4 C d 1 + 10 0.271978 1 O d -2 24 -0.271978 2 O d -2 + 45 0.203751 4 C px 35 0.163414 3 C px + 7 -0.149634 1 O px 21 -0.149634 2 O px + 49 -0.096312 4 C px + + Vector 40 Occ=0.000000D+00 E= 1.778756D+00 Symmetry=a2 + MO Center= -1.8D-21, -9.2D-14, -1.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.625765 3 C d -2 52 0.314806 4 C d -2 + 13 0.281368 1 O d 1 27 -0.281368 2 O d 1 + 10 -0.232586 1 O d -2 24 -0.232586 2 O d -2 + 7 0.123346 1 O px 21 -0.123346 2 O px + 3 0.030601 1 O px 17 -0.030601 2 O px + + Vector 41 Occ=0.000000D+00 E= 1.918065D+00 Symmetry=a1 + MO Center= -6.3D-17, 1.1D-15, -4.0D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 2.882199 3 C pz 6 2.231359 1 O s + 20 2.231359 2 O s 48 -2.225195 4 C s + 51 1.289170 4 C pz 2 -1.083799 1 O s + 16 -1.083799 2 O s 8 0.891101 1 O py + 22 -0.891101 2 O py 30 -0.341815 3 C s + + Vector 42 Occ=0.000000D+00 E= 2.082110D+00 Symmetry=a2 + MO Center= -1.5D-21, 8.4D-15, 1.1D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.931985 4 C d -2 13 -0.173331 1 O d 1 + 27 0.173331 2 O d 1 10 0.151356 1 O d -2 + 24 0.151356 2 O d -2 38 -0.118940 3 C d -2 + 3 -0.056876 1 O px 17 0.056876 2 O px + 7 0.040376 1 O px 21 -0.040376 2 O px + + Vector 43 Occ=0.000000D+00 E= 2.185368D+00 Symmetry=a1 + MO Center= -8.2D-17, 1.3D-13, -2.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -2.359700 4 C s 37 2.231362 3 C pz + 34 2.158063 3 C s 51 0.741579 4 C pz + 30 -0.486759 3 C s 14 -0.427631 1 O d 2 + 28 -0.427631 2 O d 2 47 0.429191 4 C pz + 40 0.409703 3 C d 0 9 -0.403450 1 O pz + + Vector 44 Occ=0.000000D+00 E= 2.200161D+00 Symmetry=b2 + MO Center= 1.1D-19, -5.0D-14, -4.0D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 2.777909 3 C py 6 2.296626 1 O s + 20 -2.296626 2 O s 50 -1.265713 4 C py + 2 -0.770204 1 O s 16 0.770204 2 O s + 9 0.616668 1 O pz 23 -0.616668 2 O pz + 39 -0.485239 3 C d -1 58 -0.424638 5 H s + + Vector 45 Occ=0.000000D+00 E= 2.219276D+00 Symmetry=b1 + MO Center= -5.3D-19, 9.6D-13, -5.5D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.596966 1 O d 1 27 0.596966 2 O d 1 + 10 0.315833 1 O d -2 24 -0.315833 2 O d -2 + 55 0.304306 4 C d 1 49 0.125674 4 C px + 35 -0.062165 3 C px 45 -0.057159 4 C px + 41 0.030880 3 C d 1 3 0.028193 1 O px + + Vector 46 Occ=0.000000D+00 E= 2.234721D+00 Symmetry=b2 + MO Center= -6.2D-19, 6.3D-13, -5.8D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 2.328009 3 C py 6 1.851116 1 O s + 20 -1.851116 2 O s 50 -1.697928 4 C py + 2 -0.716034 1 O s 16 0.716034 2 O s + 58 -0.598706 5 H s 60 0.598706 6 H s + 12 -0.506362 1 O d 0 26 0.506362 2 O d 0 + + Vector 47 Occ=0.000000D+00 E= 2.255299D+00 Symmetry=a1 + MO Center= 2.0D-17, -5.6D-13, -3.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 2.021681 3 C pz 6 1.873858 1 O s + 20 1.873858 2 O s 34 -1.749602 3 C s + 48 -0.945098 4 C s 8 0.690796 1 O py + 22 -0.690796 2 O py 42 0.606323 3 C d 2 + 2 -0.563256 1 O s 16 -0.563256 2 O s + + Vector 48 Occ=0.000000D+00 E= 2.258580D+00 Symmetry=a2 + MO Center= -2.7D-22, -9.7D-13, -7.6D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.515310 1 O d -2 24 0.515310 2 O d -2 + 13 0.485601 1 O d 1 27 -0.485601 2 O d 1 + 7 0.057776 1 O px 21 -0.057776 2 O px + 3 -0.048238 1 O px 17 0.048238 2 O px + + Vector 49 Occ=0.000000D+00 E= 2.438918D+00 Symmetry=a1 + MO Center= -8.0D-17, 5.9D-14, 3.7D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.646649 4 C s 56 -0.628508 4 C d 2 + 44 -0.488954 4 C s 12 -0.389318 1 O d 0 + 26 -0.389318 2 O d 0 57 -0.325786 5 H s + 59 -0.325786 6 H s 37 0.319655 3 C pz + 42 -0.293144 3 C d 2 47 0.286143 4 C pz + + Vector 50 Occ=0.000000D+00 E= 2.446942D+00 Symmetry=b2 + MO Center= 5.1D-18, -1.5D-13, 7.5D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 0.544728 4 C d -1 50 0.505735 4 C py + 6 -0.492751 1 O s 20 0.492751 2 O s + 39 -0.450763 3 C d -1 57 0.445864 5 H s + 59 -0.445864 6 H s 2 0.437077 1 O s + 16 -0.437077 2 O s 8 -0.342469 1 O py + + Vector 51 Occ=0.000000D+00 E= 2.507862D+00 Symmetry=b1 + MO Center= 2.0D-21, -6.4D-15, 1.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.707605 4 C d 1 35 -0.595230 3 C px + 10 0.436338 1 O d -2 24 -0.436338 2 O d -2 + 13 -0.390028 1 O d 1 27 -0.390028 2 O d 1 + 7 0.315278 1 O px 21 0.315278 2 O px + 49 0.315604 4 C px 31 -0.275016 3 C px + + Vector 52 Occ=0.000000D+00 E= 2.522189D+00 Symmetry=b2 + MO Center= -3.1D-22, -4.0D-14, -4.0D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 2.132099 3 C py 50 -1.437323 4 C py + 6 1.390233 1 O s 20 -1.390233 2 O s + 9 0.566761 1 O pz 23 -0.566761 2 O pz + 57 -0.513247 5 H s 59 0.513247 6 H s + 53 -0.480021 4 C d -1 14 0.423383 1 O d 2 + + Vector 53 Occ=0.000000D+00 E= 2.675505D+00 Symmetry=a1 + MO Center= 3.8D-17, -9.6D-15, 8.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.701992 4 C d 2 30 -0.634514 3 C s + 54 0.617279 4 C d 0 34 0.608155 3 C s + 57 0.435227 5 H s 59 0.435227 6 H s + 48 -0.397865 4 C s 33 -0.380610 3 C pz + 42 -0.369946 3 C d 2 51 -0.314851 4 C pz + + Vector 54 Occ=0.000000D+00 E= 2.886748D+00 Symmetry=a1 + MO Center= -1.7D-17, -7.8D-15, 4.6D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 3.458917 4 C s 34 -2.510572 3 C s + 37 -2.283695 3 C pz 51 -1.504553 4 C pz + 54 0.838047 4 C d 0 33 -0.725796 3 C pz + 6 -0.674750 1 O s 20 -0.674750 2 O s + 42 0.462294 3 C d 2 8 -0.443421 1 O py + + Vector 55 Occ=0.000000D+00 E= 2.959740D+00 Symmetry=a2 + MO Center= 4.3D-26, -4.0D-14, -3.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.931173 3 C d -2 10 0.459593 1 O d -2 + 24 0.459593 2 O d -2 13 -0.441972 1 O d 1 + 27 0.441972 2 O d 1 7 0.217061 1 O px + 21 -0.217061 2 O px 52 -0.193534 4 C d -2 + + Vector 56 Occ=0.000000D+00 E= 3.019143D+00 Symmetry=b1 + MO Center= -8.2D-18, 8.2D-15, 7.2D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.985973 3 C d 1 55 0.632607 4 C d 1 + 10 -0.467591 1 O d -2 24 0.467591 2 O d -2 + 7 -0.180401 1 O px 21 -0.180401 2 O px + 45 0.151730 4 C px 13 0.120071 1 O d 1 + 27 0.120071 2 O d 1 35 0.112398 3 C px + + Vector 57 Occ=0.000000D+00 E= 3.143706D+00 Symmetry=b2 + MO Center= -7.0D-22, 8.7D-14, -8.5D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.002646 1 O s 20 -2.002646 2 O s + 36 1.734775 3 C py 32 0.863081 3 C py + 2 -0.818529 1 O s 16 0.818529 2 O s + 9 0.779311 1 O pz 23 -0.779311 2 O pz + 8 0.725625 1 O py 22 0.725625 2 O py + + Vector 58 Occ=0.000000D+00 E= 3.282150D+00 Symmetry=a1 + MO Center= -1.9D-17, -1.8D-13, -5.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 2.682126 3 C s 6 -1.911655 1 O s + 20 -1.911655 2 O s 30 1.037591 3 C s + 8 -0.952745 1 O py 22 0.952745 2 O py + 42 -0.735347 3 C d 2 11 -0.699983 1 O d -1 + 25 0.699983 2 O d -1 48 -0.674281 4 C s + + Vector 59 Occ=0.000000D+00 E= 3.506691D+00 Symmetry=a1 + MO Center= 2.7D-18, 2.2D-14, -5.1D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.186861 3 C d 0 54 -0.680595 4 C d 0 + 33 0.608910 3 C pz 47 0.608344 4 C pz + 37 -0.488868 3 C pz 44 -0.474489 4 C s + 42 0.466803 3 C d 2 12 0.437622 1 O d 0 + 26 0.437622 2 O d 0 11 0.368195 1 O d -1 + + Vector 60 Occ=0.000000D+00 E= 3.531724D+00 Symmetry=b2 + MO Center= -2.5D-23, 5.2D-14, -1.6D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.577247 1 O s 20 -1.577247 2 O s + 39 -1.286948 3 C d -1 36 1.265947 3 C py + 32 0.771253 3 C py 8 0.739589 1 O py + 22 0.739589 2 O py 50 -0.649786 4 C py + 53 -0.633918 4 C d -1 11 0.517013 1 O d -1 + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.12157608 + + moments of inertia (a.u.) + ------------------ + 315.279729958951 0.000000000000 0.000000000000 + 0.000000000000 166.017486378855 0.000000000000 + 0.000000000000 0.000000000000 149.262243580096 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -2.000000 -16.000000 -16.000000 30.000000 + + 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 1.334418 0.667209 0.667209 0.000000 + + 2 2 0 0 -20.824170 -10.412085 -10.412085 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 -28.895176 -53.298748 -53.298748 77.702320 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -27.530126 -61.779893 -61.779893 96.029660 + + + Parallel integral file used 12 records with 0 large values + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : -2 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 60 + number of shells: 28 + Convergence on energy requested: 1.00D-06 + 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-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + new potential + + + + charge = -2.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 o 0.000000 -2.114790 -1.410936 0.000000 -0.026610 -0.046852 + 2 o 0.000000 2.114790 -1.410936 0.000000 0.026610 -0.046852 + 3 c 0.000000 0.000000 0.032212 0.000000 0.000000 0.152694 + 4 c 0.000000 0.000000 2.543256 0.000000 0.000000 -0.047483 + 5 h 0.000000 -1.752848 3.561086 0.000000 0.002503 -0.005754 + 6 h 0.000000 1.752848 3.561086 0.000000 -0.002503 -0.005754 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.04 | 0.17 | + ---------------------------------------- + | WALL | 0.04 | 0.17 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -226.74233016 0.0D+00 0.05899 0.02437 0.00000 0.00000 2.2 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.35484 0.04839 + 2 Stretch 2 3 1.35484 0.04839 + 3 Stretch 3 4 1.32879 -0.05899 + 4 Stretch 4 5 1.07261 -0.00505 + 5 Stretch 4 6 1.07261 -0.00505 + 6 Bend 1 3 2 111.38018 -0.02141 + 7 Bend 1 3 4 124.30991 0.01070 + 8 Bend 2 3 4 124.30991 0.01070 + 9 Bend 3 4 5 120.14254 -0.00133 + 10 Bend 3 4 6 120.14254 -0.00133 + 11 Bend 5 4 6 119.71492 0.00266 + 12 Torsion 1 3 4 5 0.00000 0.00000 + 13 Torsion 1 3 4 6 180.00000 -0.00000 + 14 Torsion 2 3 4 5 180.00000 0.00000 + 15 Torsion 2 3 4 6 0.00000 0.00000 + + Restricting large step in mode 6 eval= 6.3D-02 step= 4.1D-01 new= 3.0D-01 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + new potential + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + van der Waals surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.10387263 -1.34253169 1.720 + 2 0.00000000 2.10387263 -1.34253169 1.720 + 3 0.00000000 0.00000000 -0.09847681 2.000 + 4 0.00000000 0.00000000 2.52122107 2.000 + 5 0.00000000 -1.75154249 3.56904329 1.300 + 6 0.00000000 1.75154249 3.56904329 1.300 + number of segments per atom = 320 + number of points per atom = 320 + atom ( nspa, nppa ) + ---------------------- + 1 ( 197, 0 ) 0 + 2 ( 197, 0 ) 0 + 3 ( 96, 0 ) 0 + 4 ( 184, 0 ) 0 + 5 ( 120, 0 ) 0 + 6 ( 120, 0 ) 0 + number of -cosmo- surface points = 914 + molecular surface = 87.785 angstrom**2 + molecular volume = 68.449 angstrom**3 + G(cav/disp) = 1.299 kcal/mol + -lineq- algorithm = 0 + -bem- low level = 3 + -bem- from -icosahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : -2 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 60 + number of shells: 28 + Convergence on energy requested: 1.00D-06 + 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-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +new potential + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 b2 10 a1 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b2 + + Time after variat. SCF: 2.2 + Time prior to 1st pass: 2.2 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871350 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.513D+04 #integrals = 4.830D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.68 25680056 + Stack Space remaining (MW): 26.21 26213924 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + COSMO solvation phase + d= 0,ls=0.0,diis 1 -226.7458468264 -3.32D+02 4.01D-03 5.68D-02 2.5 + d= 0,ls=0.0,diis 2 -226.7555826270 -9.74D-03 1.47D-03 5.58D-03 2.7 + d= 0,ls=0.0,diis 3 -226.7567477273 -1.17D-03 6.03D-04 1.67D-03 2.9 + d= 0,ls=0.0,diis 4 -226.7570052308 -2.58D-04 3.03D-04 8.05D-05 3.1 + d= 0,ls=0.0,diis 5 -226.7570430276 -3.78D-05 1.21D-04 1.30D-05 3.3 + d= 0,ls=0.0,diis 6 -226.7570480987 -5.07D-06 4.86D-05 1.83D-06 3.5 + d= 0,ls=0.0,diis 7 -226.7570486690 -5.70D-07 1.08D-05 6.48D-08 3.7 + d= 0,ls=0.0,diis 8 -226.7570486730 -3.99D-09 2.18D-06 3.16D-09 3.9 + + + Total DFT energy = -226.757048673017 + One electron energy = -548.793957768622 + Coulomb energy = 232.287845298613 + Exchange-Corr. energy = -28.173734956412 + Nuclear repulsion energy = 104.979420151951 + + COSMO energy = 12.943378601452 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 1.7s + + + COSMO solvation results + ----------------------- + + skipped: no gas phase energy + sol phase energy = -226.757048673017 + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 8.0 8.0 + a2 1.0 1.0 + b1 2.0 2.0 + b2 5.0 5.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-2.040284D+01 Symmetry=b2 + MO Center= -4.7D-32, 2.9D-15, -7.1D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.704197 1 O s 15 -0.704197 2 O s + + Vector 2 Occ=2.000000D+00 E=-2.040277D+01 Symmetry=a1 + MO Center= -3.9D-19, -2.8D-15, -7.1D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.704179 1 O s 15 0.704179 2 O s + + Vector 3 Occ=2.000000D+00 E=-1.124121D+01 Symmetry=a1 + MO Center= -9.2D-19, -6.5D-18, -5.2D-02, r^2= 2.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.996217 3 C s + + Vector 4 Occ=2.000000D+00 E=-1.109079D+01 Symmetry=a1 + MO Center= 8.0D-18, 1.9D-20, 1.3D+00, r^2= 2.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.996058 4 C s + + Vector 5 Occ=2.000000D+00 E=-1.270222D+00 Symmetry=a1 + MO Center= 2.9D-33, -2.4D-17, -5.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.298145 1 O s 20 0.298145 2 O s + 2 0.284026 1 O s 16 0.284026 2 O s + 30 0.238097 3 C s 1 -0.133361 1 O s + 15 -0.133361 2 O s 29 -0.126346 3 C s + 33 -0.088664 3 C pz 4 0.079213 1 O py + + Vector 6 Occ=2.000000D+00 E=-1.158928D+00 Symmetry=b2 + MO Center= 1.4D-20, -6.9D-16, -5.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.368426 1 O s 20 -0.368426 2 O s + 2 0.326735 1 O s 16 -0.326735 2 O s + 32 -0.221033 3 C py 1 -0.153577 1 O s + 15 0.153577 2 O s 4 0.046246 1 O py + 18 0.046246 2 O py 5 0.042472 1 O pz + + Vector 7 Occ=2.000000D+00 E=-8.718407D-01 Symmetry=a1 + MO Center= 5.4D-16, 1.7D-16, 9.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323065 4 C s 48 0.314841 4 C s + 33 0.222665 3 C pz 43 -0.179695 4 C s + 30 0.164003 3 C s 6 -0.135558 1 O s + 20 -0.135558 2 O s 57 0.113805 5 H s + 59 0.113805 6 H s 2 -0.102002 1 O s + + Vector 8 Occ=2.000000D+00 E=-6.258664D-01 Symmetry=a1 + MO Center= 2.1D-32, 1.9D-16, 3.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.270441 3 C s 47 -0.230932 4 C pz + 6 -0.205295 1 O s 20 -0.205295 2 O s + 4 0.193505 1 O py 18 -0.193505 2 O py + 48 -0.165359 4 C s 34 0.158275 3 C s + 8 0.148193 1 O py 22 -0.148193 2 O py + + Vector 9 Occ=2.000000D+00 E=-5.344672D-01 Symmetry=a1 + MO Center= -7.6D-16, -6.5D-12, 1.5D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.332170 3 C pz 4 -0.270358 1 O py + 18 0.270358 2 O py 47 -0.258692 4 C pz + 8 -0.201146 1 O py 22 0.201146 2 O py + 51 -0.155890 4 C pz 6 0.121418 1 O s + 20 0.121418 2 O s 57 -0.106311 5 H s + + Vector 10 Occ=2.000000D+00 E=-5.342941D-01 Symmetry=b2 + MO Center= -2.4D-18, 6.5D-12, 1.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.273404 3 C py 46 0.255087 4 C py + 5 -0.218432 1 O pz 19 0.218432 2 O pz + 9 -0.168654 1 O pz 23 0.168654 2 O pz + 50 0.160979 4 C py 4 -0.157890 1 O py + 18 -0.157890 2 O py 6 0.141955 1 O s + + Vector 11 Occ=2.000000D+00 E=-4.844575D-01 Symmetry=b1 + MO Center= 3.8D-16, -3.2D-15, -3.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.321671 1 O px 17 0.321671 2 O px + 31 0.289265 3 C px 7 0.244596 1 O px + 21 0.244596 2 O px 35 0.175841 3 C px + 45 0.125067 4 C px 49 0.094129 4 C px + + Vector 12 Occ=2.000000D+00 E=-4.547592D-01 Symmetry=b2 + MO Center= 6.1D-17, 2.3D-16, 6.9D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.300783 4 C py 58 -0.239293 5 H s + 60 0.239293 6 H s 32 -0.231471 3 C py + 4 0.210202 1 O py 18 0.210202 2 O py + 57 -0.194768 5 H s 59 0.194768 6 H s + 8 0.167376 1 O py 22 0.167376 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.427569D-01 Symmetry=a1 + MO Center= 2.0D-16, 7.7D-15, -4.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.386817 1 O pz 19 0.386817 2 O pz + 9 0.340581 1 O pz 23 0.340581 2 O pz + 48 -0.273273 4 C s 47 0.223558 4 C pz + 33 -0.194131 3 C pz 51 0.134198 4 C pz + 58 0.111383 5 H s 60 0.111383 6 H s + + Vector 14 Occ=2.000000D+00 E=-3.332854D-01 Symmetry=a2 + MO Center= 1.1D-17, 3.2D-15, -6.9D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428300 1 O px 17 -0.428300 2 O px + 7 0.392495 1 O px 21 -0.392495 2 O px + 38 -0.040696 3 C d -2 + + Vector 15 Occ=2.000000D+00 E=-3.183813D-01 Symmetry=b2 + MO Center= 4.4D-18, -7.6D-15, -5.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.318583 1 O py 18 0.318583 2 O py + 5 -0.313000 1 O pz 19 0.313000 2 O pz + 8 0.289798 1 O py 22 0.289798 2 O py + 9 -0.257795 1 O pz 23 0.257795 2 O pz + 36 0.111600 3 C py 46 -0.079498 4 C py + + Vector 16 Occ=2.000000D+00 E=-2.160028D-01 Symmetry=b1 + MO Center= -3.9D-16, -7.9D-16, 9.1D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.547521 4 C px 45 0.439642 4 C px + 3 -0.196275 1 O px 17 -0.196275 2 O px + 7 -0.195175 1 O px 21 -0.195175 2 O px + 31 0.112966 3 C px 35 0.041675 3 C px + 41 -0.038272 3 C d 1 + + Vector 17 Occ=0.000000D+00 E= 3.353356D-01 Symmetry=a1 + MO Center= -1.3D-16, 2.3D-16, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.953899 4 C s 58 -1.562800 5 H s + 60 -1.562800 6 H s 51 0.960431 4 C pz + 37 0.248092 3 C pz 47 0.193484 4 C pz + 6 0.165617 1 O s 20 0.165617 2 O s + 43 -0.122946 4 C s 44 0.091327 4 C s + + Vector 18 Occ=0.000000D+00 E= 3.548626D-01 Symmetry=b1 + MO Center= -1.3D-16, 1.1D-15, 1.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.917836 3 C px 49 -0.613382 4 C px + 31 0.496187 3 C px 7 -0.401466 1 O px + 21 -0.401466 2 O px 3 -0.230006 1 O px + 17 -0.230006 2 O px 45 -0.167485 4 C px + 55 0.036664 4 C d 1 + + Vector 19 Occ=0.000000D+00 E= 3.780315D-01 Symmetry=b2 + MO Center= -1.1D-17, -1.2D-15, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.918469 4 C py 58 1.917003 5 H s + 60 -1.917003 6 H s 36 -0.558164 3 C py + 46 0.327022 4 C py 6 -0.216242 1 O s + 20 0.216242 2 O s 5 0.068733 1 O pz + 19 -0.068733 2 O pz 32 0.068633 3 C py + + Vector 20 Occ=0.000000D+00 E= 5.409252D-01 Symmetry=a1 + MO Center= 1.7D-16, 8.8D-15, 1.0D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.603598 3 C s 51 2.441650 4 C pz + 48 -2.192375 4 C s 37 0.979625 3 C pz + 6 -0.835614 1 O s 20 -0.835614 2 O s + 8 -0.485545 1 O py 22 0.485545 2 O py + 9 -0.355052 1 O pz 23 -0.355052 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.488886D-01 Symmetry=a1 + MO Center= -5.2D-16, -1.0D-14, -7.6D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.048875 3 C pz 48 -2.590315 4 C s + 51 1.783864 4 C pz 6 1.370704 1 O s + 20 1.370704 2 O s 8 0.855477 1 O py + 22 -0.855477 2 O py 33 0.278772 3 C pz + 30 0.244069 3 C s 34 -0.244019 3 C s + + Vector 22 Occ=0.000000D+00 E= 6.073687D-01 Symmetry=b2 + MO Center= -5.8D-17, 1.0D-15, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.282537 3 C py 6 1.850816 1 O s + 20 -1.850816 2 O s 50 -1.397190 4 C py + 58 -0.834400 5 H s 60 0.834400 6 H s + 9 0.716610 1 O pz 23 -0.716610 2 O pz + 8 0.544600 1 O py 22 0.544600 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.501715D-01 Symmetry=b1 + MO Center= -1.0D-15, 1.2D-16, 5.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.880155 3 C px 45 -0.745516 4 C px + 31 -0.732326 3 C px 49 0.494101 4 C px + 3 -0.110202 1 O px 17 -0.110202 2 O px + 7 -0.102391 1 O px 21 -0.102391 2 O px + 55 -0.042037 4 C d 1 41 0.039296 3 C d 1 + + Vector 24 Occ=0.000000D+00 E= 9.184953D-01 Symmetry=a1 + MO Center= 1.7D-15, 2.6D-14, -2.4D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.665932 3 C pz 48 -1.455844 4 C s + 30 0.773536 3 C s 33 -0.605509 3 C pz + 6 0.492978 1 O s 20 0.492978 2 O s + 47 0.356702 4 C pz 34 -0.329309 3 C s + 57 0.230932 5 H s 59 0.230932 6 H s + + Vector 25 Occ=0.000000D+00 E= 9.377667D-01 Symmetry=a1 + MO Center= 6.5D-16, 5.1D-17, 9.6D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.560646 3 C pz 34 0.957750 3 C s + 44 -0.778928 4 C s 51 0.744001 4 C pz + 30 -0.660198 3 C s 33 -0.544857 3 C pz + 57 -0.464510 5 H s 59 -0.464510 6 H s + 48 0.343426 4 C s 6 0.256778 1 O s + + Vector 26 Occ=0.000000D+00 E= 9.395150D-01 Symmetry=b1 + MO Center= -7.0D-16, 8.3D-16, 7.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.248688 3 C px 49 -1.168515 4 C px + 45 0.826573 4 C px 31 -0.743931 3 C px + 7 -0.132323 1 O px 21 -0.132323 2 O px + 3 -0.074173 1 O px 17 -0.074173 2 O px + 41 -0.057041 3 C d 1 10 -0.040742 1 O d -2 + + Vector 27 Occ=0.000000D+00 E= 9.708545D-01 Symmetry=b2 + MO Center= 4.7D-17, -9.1D-15, -1.4D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.033007 3 C py 36 -0.870950 3 C py + 50 -0.597465 4 C py 58 -0.446560 5 H s + 60 0.446560 6 H s 6 -0.286451 1 O s + 20 0.286451 2 O s 46 0.220887 4 C py + 4 0.194190 1 O py 18 0.194190 2 O py + + Vector 28 Occ=0.000000D+00 E= 9.987967D-01 Symmetry=a1 + MO Center= -1.0D-16, -5.4D-15, 3.6D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.925318 3 C s 37 0.906854 3 C pz + 48 -0.791148 4 C s 47 0.786746 4 C pz + 30 -0.601681 3 C s 33 0.489007 3 C pz + 44 -0.414509 4 C s 51 -0.230296 4 C pz + 8 0.227004 1 O py 22 -0.227004 2 O py + + Vector 29 Occ=0.000000D+00 E= 1.121670D+00 Symmetry=b2 + MO Center= -6.4D-17, -7.6D-15, 1.3D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -2.844709 4 C py 36 2.751775 3 C py + 6 1.253629 1 O s 20 -1.253629 2 O s + 58 -0.988072 5 H s 60 0.988072 6 H s + 46 0.666738 4 C py 9 0.649285 1 O pz + 23 -0.649285 2 O pz 8 0.580418 1 O py + + Vector 30 Occ=0.000000D+00 E= 1.232306D+00 Symmetry=b2 + MO Center= -7.4D-18, 4.0D-14, 9.5D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.194227 4 C py 58 1.471454 5 H s + 60 -1.471454 6 H s 46 -0.991248 4 C py + 36 -0.778288 3 C py 8 0.429822 1 O py + 22 0.429822 2 O py 57 -0.383270 5 H s + 59 0.383270 6 H s 32 0.323319 3 C py + + Vector 31 Occ=0.000000D+00 E= 1.250481D+00 Symmetry=a1 + MO Center= -9.1D-16, -2.8D-15, -6.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -1.131809 4 C s 34 1.070677 3 C s + 8 -0.875794 1 O py 22 0.875794 2 O py + 4 0.583386 1 O py 18 -0.583386 2 O py + 44 0.538305 4 C s 58 0.377081 5 H s + 60 0.377081 6 H s 9 -0.367796 1 O pz + + Vector 32 Occ=0.000000D+00 E= 1.288534D+00 Symmetry=a1 + MO Center= 2.1D-16, -2.5D-14, 1.3D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 2.996557 3 C s 51 1.702010 4 C pz + 37 1.214701 3 C pz 58 -0.984333 5 H s + 60 -0.984333 6 H s 30 -0.725572 3 C s + 47 -0.669075 4 C pz 57 0.645372 5 H s + 59 0.645372 6 H s 48 -0.641949 4 C s + + Vector 33 Occ=0.000000D+00 E= 1.331127D+00 Symmetry=a1 + MO Center= 5.4D-16, -5.4D-15, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 4.004080 4 C s 34 -3.052640 3 C s + 44 -1.533659 4 C s 51 -0.984439 4 C pz + 37 -0.960448 3 C pz 30 0.920398 3 C s + 58 -0.536683 5 H s 60 -0.536683 6 H s + 9 -0.388719 1 O pz 23 -0.388719 2 O pz + + Vector 34 Occ=0.000000D+00 E= 1.334932D+00 Symmetry=a2 + MO Center= 2.2D-21, -1.1D-15, -7.1D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.774365 1 O px 21 -0.774365 2 O px + 3 -0.695389 1 O px 17 0.695389 2 O px + 38 0.062585 3 C d -2 10 -0.045595 1 O d -2 + 24 -0.045595 2 O d -2 52 -0.044443 4 C d -2 + + Vector 35 Occ=0.000000D+00 E= 1.413744D+00 Symmetry=b2 + MO Center= 4.1D-17, 4.4D-14, -3.9D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.249831 3 C py 8 -0.665221 1 O py + 22 -0.665221 2 O py 9 0.499444 1 O pz + 23 -0.499444 2 O pz 4 0.490549 1 O py + 18 0.490549 2 O py 50 -0.467156 4 C py + 6 0.445858 1 O s 20 -0.445858 2 O s + + Vector 36 Occ=0.000000D+00 E= 1.415958D+00 Symmetry=b1 + MO Center= 1.6D-16, 6.5D-16, -6.9D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.984995 1 O px 21 0.984995 2 O px + 35 -0.987078 3 C px 3 -0.686025 1 O px + 17 -0.686025 2 O px 49 0.263016 4 C px + 31 0.235913 3 C px 55 -0.051481 4 C d 1 + 13 0.044621 1 O d 1 27 0.044621 2 O d 1 + + Vector 37 Occ=0.000000D+00 E= 1.447654D+00 Symmetry=a1 + MO Center= 1.3D-16, -1.1D-14, 9.1D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 5.062937 4 C s 34 -4.035991 3 C s + 37 -3.109762 3 C pz 51 -1.258398 4 C pz + 44 -1.039834 4 C s 9 1.008978 1 O pz + 23 1.008978 2 O pz 30 0.877534 3 C s + 58 -0.557438 5 H s 60 -0.557438 6 H s + + Vector 38 Occ=0.000000D+00 E= 1.507554D+00 Symmetry=b2 + MO Center= 2.3D-17, -3.3D-14, 1.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.790214 4 C py 36 -1.314027 3 C py + 57 0.588041 5 H s 59 -0.588041 6 H s + 5 -0.549791 1 O pz 19 0.549791 2 O pz + 9 0.530987 1 O pz 23 -0.530987 2 O pz + 6 -0.497257 1 O s 20 0.497257 2 O s + + Vector 39 Occ=0.000000D+00 E= 1.742688D+00 Symmetry=b1 + MO Center= 3.6D-17, 7.6D-14, 2.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.600408 3 C d 1 55 -0.475267 4 C d 1 + 10 0.264860 1 O d -2 24 -0.264860 2 O d -2 + 35 0.199315 3 C px 45 0.168130 4 C px + 7 -0.150327 1 O px 21 -0.150327 2 O px + 49 -0.074688 4 C px 31 -0.052309 3 C px + + Vector 40 Occ=0.000000D+00 E= 1.789712D+00 Symmetry=a2 + MO Center= -3.6D-22, -2.5D-14, -2.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.606006 3 C d -2 13 0.281456 1 O d 1 + 27 -0.281456 2 O d 1 52 0.271741 4 C d -2 + 10 -0.252351 1 O d -2 24 -0.252351 2 O d -2 + 7 0.087283 1 O px 21 -0.087283 2 O px + 3 0.085022 1 O px 17 -0.085022 2 O px + + Vector 41 Occ=0.000000D+00 E= 1.953388D+00 Symmetry=a1 + MO Center= -8.6D-18, 2.9D-14, -4.9D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 2.917052 3 C pz 6 2.421633 1 O s + 20 2.421633 2 O s 48 -2.019334 4 C s + 51 1.156263 4 C pz 2 -1.111985 1 O s + 16 -1.111985 2 O s 8 0.975853 1 O py + 22 -0.975853 2 O py 30 -0.420151 3 C s + + Vector 42 Occ=0.000000D+00 E= 2.096200D+00 Symmetry=a2 + MO Center= -2.3D-23, 7.7D-15, 1.1D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.951342 4 C d -2 10 0.146009 1 O d -2 + 24 0.146009 2 O d -2 13 -0.126803 1 O d 1 + 27 0.126803 2 O d 1 38 -0.090765 3 C d -2 + 3 -0.065578 1 O px 17 0.065578 2 O px + 7 0.054101 1 O px 21 -0.054101 2 O px + + Vector 43 Occ=0.000000D+00 E= 2.184208D+00 Symmetry=b2 + MO Center= -2.0D-17, 6.2D-13, -4.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.968484 3 C py 6 1.773976 1 O s + 20 -1.773976 2 O s 2 -0.523450 1 O s + 16 0.523450 2 O s 9 0.462622 1 O pz + 23 -0.462622 2 O pz 12 0.455525 1 O d 0 + 26 -0.455525 2 O d 0 39 -0.450861 3 C d -1 + + Vector 44 Occ=0.000000D+00 E= 2.191674D+00 Symmetry=a1 + MO Center= 6.2D-17, -4.6D-13, -2.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 2.851527 3 C s 48 -1.551163 4 C s + 37 0.951255 3 C pz 6 -0.914024 1 O s + 20 -0.914024 2 O s 30 -0.588716 3 C s + 51 0.479379 4 C pz 14 -0.445935 1 O d 2 + 28 -0.445935 2 O d 2 2 0.437946 1 O s + + Vector 45 Occ=0.000000D+00 E= 2.211932D+00 Symmetry=b1 + MO Center= -7.5D-18, 1.2D-12, -4.4D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.615235 1 O d 1 27 0.615235 2 O d 1 + 55 0.363194 4 C d 1 10 0.242502 1 O d -2 + 24 -0.242502 2 O d -2 49 0.146060 4 C px + 35 -0.090716 3 C px 45 -0.069872 4 C px + 3 0.027940 1 O px 17 0.027940 2 O px + + Vector 46 Occ=0.000000D+00 E= 2.239530D+00 Symmetry=a2 + MO Center= -1.6D-22, -1.2D-12, -7.2D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.513793 1 O d 1 27 -0.513793 2 O d 1 + 10 0.487085 1 O d -2 24 0.487085 2 O d -2 + 7 0.056028 1 O px 21 -0.056028 2 O px + 3 -0.048065 1 O px 17 0.048065 2 O px + + Vector 47 Occ=0.000000D+00 E= 2.259712D+00 Symmetry=a1 + MO Center= 9.1D-17, 8.0D-13, -2.2D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 2.003797 3 C pz 6 1.478167 1 O s + 20 1.478167 2 O s 34 -1.128551 3 C s + 48 -0.995916 4 C s 8 0.570246 1 O py + 22 -0.570246 2 O py 42 0.556165 3 C d 2 + 12 -0.399046 1 O d 0 26 -0.399046 2 O d 0 + + Vector 48 Occ=0.000000D+00 E= 2.273077D+00 Symmetry=b2 + MO Center= -2.1D-17, -8.7D-13, -4.8D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.490435 3 C py 6 2.928886 1 O s + 20 -2.928886 2 O s 50 -1.962151 4 C py + 2 -1.019978 1 O s 16 1.019978 2 O s + 58 -0.676018 5 H s 60 0.676018 6 H s + 8 0.647635 1 O py 22 0.647635 2 O py + + Vector 49 Occ=0.000000D+00 E= 2.425055D+00 Symmetry=b2 + MO Center= -7.9D-18, -2.6D-14, -4.8D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.019883 3 C py 6 0.528402 1 O s + 20 -0.528402 2 O s 14 0.435085 1 O d 2 + 28 -0.435085 2 O d 2 39 -0.408346 3 C d -1 + 11 0.384893 1 O d -1 25 0.384893 2 O d -1 + 4 0.340156 1 O py 18 0.340156 2 O py + + Vector 50 Occ=0.000000D+00 E= 2.470215D+00 Symmetry=a1 + MO Center= -8.8D-18, -5.7D-14, 4.8D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.989398 4 C s 56 -0.668759 4 C d 2 + 44 -0.487186 4 C s 57 -0.346111 5 H s + 59 -0.346111 6 H s 12 -0.344181 1 O d 0 + 26 -0.344181 2 O d 0 42 -0.330761 3 C d 2 + 54 0.309470 4 C d 0 51 -0.289621 4 C pz + + Vector 51 Occ=0.000000D+00 E= 2.524744D+00 Symmetry=b1 + MO Center= 9.4D-24, -1.5D-14, 1.3D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.707174 4 C d 1 35 -0.593035 3 C px + 10 0.450530 1 O d -2 24 -0.450530 2 O d -2 + 13 -0.367687 1 O d 1 27 -0.367687 2 O d 1 + 7 0.338788 1 O px 21 0.338788 2 O px + 31 -0.303920 3 C px 49 0.289928 4 C px + + Vector 52 Occ=0.000000D+00 E= 2.552959D+00 Symmetry=b2 + MO Center= 4.2D-18, -6.8D-15, 6.6D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.891628 3 C py 6 1.408684 1 O s + 20 -1.408684 2 O s 50 -1.255634 4 C py + 53 -0.753648 4 C d -1 57 -0.641922 5 H s + 59 0.641922 6 H s 2 -0.503558 1 O s + 16 0.503558 2 O s 9 0.463879 1 O pz + + Vector 53 Occ=0.000000D+00 E= 2.660567D+00 Symmetry=a1 + MO Center= 8.9D-18, -2.5D-14, 7.7D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.680345 4 C d 2 54 0.605054 4 C d 0 + 51 -0.505073 4 C pz 33 -0.444539 3 C pz + 30 -0.421439 3 C s 42 -0.409493 3 C d 2 + 57 0.398633 5 H s 59 0.398633 6 H s + 37 -0.353426 3 C pz 6 -0.270041 1 O s + + Vector 54 Occ=0.000000D+00 E= 2.914223D+00 Symmetry=a1 + MO Center= -7.7D-17, -4.9D-16, 4.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 3.050036 4 C s 34 -2.469640 3 C s + 37 -2.010730 3 C pz 51 -1.374915 4 C pz + 54 0.860962 4 C d 0 33 -0.614111 3 C pz + 42 0.587117 3 C d 2 6 -0.451274 1 O s + 20 -0.451274 2 O s 40 -0.419460 3 C d 0 + + Vector 55 Occ=0.000000D+00 E= 2.988236D+00 Symmetry=b1 + MO Center= -5.7D-17, -3.3D-14, -3.7D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.955758 3 C d 1 55 0.557729 4 C d 1 + 10 -0.527232 1 O d -2 24 0.527232 2 O d -2 + 7 -0.215812 1 O px 21 -0.215812 2 O px + 35 0.160635 3 C px 31 0.116897 3 C px + 45 0.112183 4 C px 13 0.073461 1 O d 1 + + Vector 56 Occ=0.000000D+00 E= 3.062160D+00 Symmetry=a2 + MO Center= -7.3D-25, 9.5D-15, -3.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.006499 3 C d -2 10 0.514918 1 O d -2 + 24 0.514918 2 O d -2 13 -0.438635 1 O d 1 + 27 0.438635 2 O d 1 7 0.235803 1 O px + 21 -0.235803 2 O px 52 -0.153835 4 C d -2 + + Vector 57 Occ=0.000000D+00 E= 3.237433D+00 Symmetry=b2 + MO Center= 1.8D-19, 8.7D-14, -3.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.339614 1 O s 20 -2.339614 2 O s + 36 1.899348 3 C py 32 1.049384 3 C py + 2 -0.874785 1 O s 8 0.876936 1 O py + 16 0.874785 2 O s 22 0.876936 2 O py + 9 0.819782 1 O pz 23 -0.819782 2 O pz + + Vector 58 Occ=0.000000D+00 E= 3.319000D+00 Symmetry=a1 + MO Center= -7.8D-19, -2.1D-13, -5.5D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 2.391008 3 C s 6 -2.151031 1 O s + 20 -2.151031 2 O s 30 1.423537 3 C s + 8 -1.131586 1 O py 22 1.131586 2 O py + 37 -0.854692 3 C pz 14 0.647294 1 O d 2 + 28 0.647294 2 O d 2 11 -0.631168 1 O d -1 + + Vector 59 Occ=0.000000D+00 E= 3.516161D+00 Symmetry=b2 + MO Center= -5.7D-20, 9.7D-14, 1.1D-02, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.338788 1 O s 20 -1.338788 2 O s + 39 -1.264539 3 C d -1 36 0.933819 3 C py + 32 0.870699 3 C py 8 0.689244 1 O py + 22 0.689244 2 O py 53 -0.637624 4 C d -1 + 14 -0.531743 1 O d 2 28 0.531743 2 O d 2 + + Vector 60 Occ=0.000000D+00 E= 3.568913D+00 Symmetry=a1 + MO Center= -4.4D-18, 4.1D-15, -2.1D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.133561 3 C d 0 42 0.679570 3 C d 2 + 37 -0.592964 3 C pz 11 0.558229 1 O d -1 + 25 -0.558229 2 O d -1 54 -0.540171 4 C d 0 + 33 0.496599 3 C pz 48 0.461340 4 C s + 12 0.417962 1 O d 0 26 0.417962 2 O d 0 + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.11516972 + + moments of inertia (a.u.) + ------------------ + 306.739033945407 0.000000000000 0.000000000000 + 0.000000000000 158.959317480508 0.000000000000 + 0.000000000000 0.000000000000 147.779716464900 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -2.000000 -16.000000 -16.000000 30.000000 + + 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 0.703127 0.254541 0.254541 0.194045 + + 2 2 0 0 -20.962890 -10.481445 -10.481445 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 -28.563407 -52.759845 -52.759845 76.956283 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -28.048139 -60.280030 -60.280030 92.511922 + + + Parallel integral file used 13 records with 0 large values + + Line search: + step= 1.00 grad=-2.6D-02 hess= 1.1D-02 energy= -226.757049 mode=downhill + new step= 1.16 predicted energy= -226.757338 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 1 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 o 8.0000 0.00000000 -1.11156211 -0.70485110 + 2 o 8.0000 0.00000000 1.11156211 -0.70485110 + 3 c 6.0000 0.00000000 0.00000000 -0.06313306 + 4 c 6.0000 0.00000000 0.00000000 1.33241349 + 5 h 1.0000 0.00000000 -0.92674116 1.88946075 + 6 h 1.0000 0.00000000 0.92674116 1.88946075 + + Atomic Mass + ----------- + + o 15.994910 + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 105.2726625237 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.2210722223 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 4 + + Symmetry unique atoms + + 1 3 4 5 + + + NWChem DFT Module + ----------------- + + + new potential + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + van der Waals surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.10054781 -1.33197545 1.720 + 2 0.00000000 2.10054781 -1.33197545 1.720 + 3 0.00000000 0.00000000 -0.11930419 2.000 + 4 0.00000000 0.00000000 2.51789640 2.000 + 5 0.00000000 -1.75128685 3.57056308 1.300 + 6 0.00000000 1.75128685 3.57056308 1.300 + number of segments per atom = 320 + number of points per atom = 320 + atom ( nspa, nppa ) + ---------------------- + 1 ( 197, 0 ) 0 + 2 ( 197, 0 ) 0 + 3 ( 100, 0 ) 0 + 4 ( 184, 0 ) 0 + 5 ( 120, 0 ) 0 + 6 ( 120, 0 ) 0 + number of -cosmo- surface points = 918 + molecular surface = 87.626 angstrom**2 + molecular volume = 68.428 angstrom**3 + G(cav/disp) = 1.298 kcal/mol + -lineq- algorithm = 0 + -bem- low level = 3 + -bem- from -icosahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : -2 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 60 + number of shells: 28 + Convergence on energy requested: 1.00D-06 + 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-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +new potential + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Time after variat. SCF: 3.9 + Time prior to 1st pass: 3.9 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871348 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.512D+04 #integrals = 4.832D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.68 25679184 + Stack Space remaining (MW): 26.21 26213924 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + COSMO solvation phase + d= 0,ls=0.0,diis 1 -226.7569453753 -3.32D+02 6.58D-04 1.59D-03 4.2 + d= 0,ls=0.0,diis 2 -226.7572116079 -2.66D-04 2.41D-04 1.51D-04 4.4 + d= 0,ls=0.0,diis 3 -226.7572421352 -3.05D-05 9.52D-05 4.49D-05 4.6 + d= 0,ls=0.0,diis 4 -226.7572486950 -6.56D-06 4.68D-05 2.02D-06 4.8 + d= 0,ls=0.0,diis 5 -226.7572495775 -8.82D-07 1.84D-05 3.40D-07 5.0 + d= 0,ls=0.0,diis 6 -226.7572496612 -8.37D-08 8.35D-06 4.85D-08 5.2 + + + Total DFT energy = -226.757249661186 + One electron energy = -549.333250178594 + Coulomb energy = 232.548048045656 + Exchange-Corr. energy = -28.180209430108 + Nuclear repulsion energy = 105.272662523662 + + COSMO energy = 12.935499378198 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 1.3s + + + COSMO solvation results + ----------------------- + + skipped: no gas phase energy + sol phase energy = -226.757249661186 + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 8.0 8.0 + a2 1.0 1.0 + b1 2.0 2.0 + b2 5.0 5.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-2.040390D+01 Symmetry=b2 + MO Center= -3.4D-32, 3.7D-11, -7.0D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.704195 1 O s 15 -0.704195 2 O s + + Vector 2 Occ=2.000000D+00 E=-2.040384D+01 Symmetry=a1 + MO Center= 3.6D-19, -3.7D-11, -7.0D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.704175 1 O s 15 0.704175 2 O s + + Vector 3 Occ=2.000000D+00 E=-1.124111D+01 Symmetry=a1 + MO Center= 3.6D-18, -2.3D-17, -6.3D-02, r^2= 2.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.996217 3 C s + + Vector 4 Occ=2.000000D+00 E=-1.108882D+01 Symmetry=a1 + MO Center= 1.3D-18, 3.4D-17, 1.3D+00, r^2= 2.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.996064 4 C s + + Vector 5 Occ=2.000000D+00 E=-1.276592D+00 Symmetry=a1 + MO Center= 4.8D-16, 1.4D-14, -5.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.296112 1 O s 20 0.296112 2 O s + 2 0.283971 1 O s 16 0.283971 2 O s + 30 0.240088 3 C s 1 -0.133336 1 O s + 15 -0.133336 2 O s 29 -0.127550 3 C s + 33 -0.089962 3 C pz 4 0.080973 1 O py + + Vector 6 Occ=2.000000D+00 E=-1.165394D+00 Symmetry=b2 + MO Center= -2.2D-19, -1.5D-14, -5.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.365766 1 O s 20 -0.365766 2 O s + 2 0.326083 1 O s 16 -0.326083 2 O s + 32 -0.226216 3 C py 1 -0.153360 1 O s + 15 0.153360 2 O s 4 0.048567 1 O py + 18 0.048567 2 O py 5 0.043189 1 O pz + + Vector 7 Occ=2.000000D+00 E=-8.668807D-01 Symmetry=a1 + MO Center= -3.6D-16, -1.4D-15, 9.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.322725 4 C s 48 0.315707 4 C s + 33 0.221276 3 C pz 43 -0.179520 4 C s + 30 0.161076 3 C s 6 -0.134675 1 O s + 20 -0.134675 2 O s 57 0.114645 5 H s + 59 0.114645 6 H s 2 -0.100792 1 O s + + Vector 8 Occ=2.000000D+00 E=-6.258655D-01 Symmetry=a1 + MO Center= -4.1D-16, 1.1D-14, 2.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.270068 3 C s 47 -0.222356 4 C pz + 6 -0.209663 1 O s 20 -0.209663 2 O s + 4 0.201566 1 O py 18 -0.201566 2 O py + 48 -0.162370 4 C s 8 0.153637 1 O py + 22 -0.153637 2 O py 34 0.154169 3 C s + + Vector 9 Occ=2.000000D+00 E=-5.361981D-01 Symmetry=a1 + MO Center= -2.4D-15, 7.7D-13, 1.8D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.330040 3 C pz 4 -0.265516 1 O py + 18 0.265516 2 O py 47 -0.259379 4 C pz + 8 -0.196189 1 O py 22 0.196189 2 O py + 51 -0.153994 4 C pz 6 0.117340 1 O s + 20 0.117340 2 O s 57 -0.108346 5 H s + + Vector 10 Occ=2.000000D+00 E=-5.349720D-01 Symmetry=b2 + MO Center= -3.7D-28, -7.8D-13, 7.7D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.283245 3 C py 46 0.238342 4 C py + 5 -0.225237 1 O pz 19 0.225237 2 O pz + 9 -0.173792 1 O pz 23 0.173792 2 O pz + 4 -0.170638 1 O py 18 -0.170638 2 O py + 50 0.154714 4 C py 6 0.145742 1 O s + + Vector 11 Occ=2.000000D+00 E=-4.880244D-01 Symmetry=b1 + MO Center= 1.8D-15, 6.9D-15, -3.8D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.323073 1 O px 17 0.323073 2 O px + 31 0.290430 3 C px 7 0.244642 1 O px + 21 0.244642 2 O px 35 0.173942 3 C px + 45 0.120590 4 C px 49 0.090859 4 C px + + Vector 12 Occ=2.000000D+00 E=-4.564385D-01 Symmetry=b2 + MO Center= -3.2D-30, -9.4D-15, 7.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.311240 4 C py 58 -0.245460 5 H s + 60 0.245460 6 H s 32 -0.218682 3 C py + 4 0.207001 1 O py 18 0.207001 2 O py + 57 -0.200408 5 H s 59 0.200408 6 H s + 8 0.164253 1 O py 22 0.164253 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.411654D-01 Symmetry=a1 + MO Center= -2.8D-17, -2.6D-18, -3.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.385810 1 O pz 19 0.385810 2 O pz + 9 0.339357 1 O pz 23 0.339357 2 O pz + 48 -0.276499 4 C s 47 0.229974 4 C pz + 33 -0.197312 3 C pz 51 0.138878 4 C pz + 58 0.114182 5 H s 60 0.114182 6 H s + + Vector 14 Occ=2.000000D+00 E=-3.352522D-01 Symmetry=a2 + MO Center= 1.4D-16, -1.2D-14, -6.9D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428460 1 O px 17 -0.428460 2 O px + 7 0.391965 1 O px 21 -0.391965 2 O px + 38 -0.041554 3 C d -2 + + Vector 15 Occ=2.000000D+00 E=-3.210588D-01 Symmetry=b2 + MO Center= -1.8D-16, 5.1D-15, -5.7D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.317450 1 O pz 19 0.317450 2 O pz + 4 0.313165 1 O py 18 0.313165 2 O py + 8 0.283950 1 O py 22 0.283950 2 O py + 9 -0.261961 1 O pz 23 0.261961 2 O pz + 36 0.108893 3 C py 46 -0.083518 4 C py + + Vector 16 Occ=2.000000D+00 E=-2.132660D-01 Symmetry=b1 + MO Center= 1.0D-15, 4.6D-15, 9.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.553835 4 C px 45 0.441480 4 C px + 3 -0.191934 1 O px 7 -0.191061 1 O px + 17 -0.191934 2 O px 21 -0.191061 2 O px + 31 0.108445 3 C px 35 0.040938 3 C px + 41 -0.037769 3 C d 1 + + Vector 17 Occ=0.000000D+00 E= 3.358477D-01 Symmetry=a1 + MO Center= -3.1D-16, -3.5D-14, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.957693 4 C s 58 -1.561594 5 H s + 60 -1.561594 6 H s 51 0.959447 4 C pz + 37 0.249090 3 C pz 47 0.193267 4 C pz + 6 0.171856 1 O s 20 0.171856 2 O s + 43 -0.123184 4 C s 44 0.090636 4 C s + + Vector 18 Occ=0.000000D+00 E= 3.574725D-01 Symmetry=b1 + MO Center= 4.4D-16, 1.6D-15, 1.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.922161 3 C px 49 -0.602878 4 C px + 31 0.496806 3 C px 7 -0.408908 1 O px + 21 -0.408908 2 O px 3 -0.233130 1 O px + 17 -0.233130 2 O px 45 -0.163855 4 C px + 55 0.036384 4 C d 1 + + Vector 19 Occ=0.000000D+00 E= 3.798541D-01 Symmetry=b2 + MO Center= 1.3D-17, 3.3D-14, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.920239 4 C py 58 1.917117 5 H s + 60 -1.917117 6 H s 36 -0.573845 3 C py + 46 0.328447 4 C py 6 -0.228668 1 O s + 20 0.228668 2 O s 5 0.067006 1 O pz + 19 -0.067006 2 O pz 32 0.061947 3 C py + + Vector 20 Occ=0.000000D+00 E= 5.413981D-01 Symmetry=a1 + MO Center= 1.4D-16, -8.2D-16, 9.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.605825 3 C s 51 2.392037 4 C pz + 48 -2.099743 4 C s 37 0.911730 3 C pz + 6 -0.883370 1 O s 20 -0.883370 2 O s + 8 -0.509432 1 O py 22 0.509432 2 O py + 9 -0.350265 1 O pz 23 -0.350265 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.475244D-01 Symmetry=a1 + MO Center= -1.2D-16, 3.0D-16, -7.1D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.033944 3 C pz 48 -2.566245 4 C s + 51 1.790818 4 C pz 6 1.357532 1 O s + 20 1.357532 2 O s 8 0.843960 1 O py + 22 -0.843960 2 O py 33 0.279709 3 C pz + 30 0.238894 3 C s 34 -0.233573 3 C s + + Vector 22 Occ=0.000000D+00 E= 6.106590D-01 Symmetry=b2 + MO Center= 1.1D-17, 2.7D-15, 2.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.356796 3 C py 6 1.913346 1 O s + 20 -1.913346 2 O s 50 -1.378467 4 C py + 58 -0.814399 5 H s 60 0.814399 6 H s + 9 0.718100 1 O pz 23 -0.718100 2 O pz + 8 0.556048 1 O py 22 0.556048 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.511719D-01 Symmetry=b1 + MO Center= -2.7D-16, 1.0D-16, 5.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.914130 3 C px 31 -0.752748 3 C px + 45 -0.723854 4 C px 49 0.462359 4 C px + 3 -0.111340 1 O px 17 -0.111340 2 O px + 7 -0.105252 1 O px 21 -0.105252 2 O px + 55 -0.040850 4 C d 1 10 -0.038765 1 O d -2 + + Vector 24 Occ=0.000000D+00 E= 9.241278D-01 Symmetry=a1 + MO Center= -2.9D-13, 2.7D-14, -2.7D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.690499 3 C pz 48 -1.442246 4 C s + 30 0.729831 3 C s 33 -0.624510 3 C pz + 6 0.467070 1 O s 20 0.467070 2 O s + 47 0.364507 4 C pz 34 -0.225527 3 C s + 5 -0.221066 1 O pz 19 -0.221066 2 O pz + + Vector 25 Occ=0.000000D+00 E= 9.374614D-01 Symmetry=a1 + MO Center= 6.1D-12, 4.5D-15, 1.0D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.438302 3 C pz 34 0.960567 3 C s + 51 0.788017 4 C pz 44 -0.742507 4 C s + 30 -0.655735 3 C s 33 -0.560104 3 C pz + 57 -0.481284 5 H s 59 -0.481284 6 H s + 48 0.416362 4 C s 6 0.212106 1 O s + + Vector 26 Occ=0.000000D+00 E= 9.379189D-01 Symmetry=b1 + MO Center= -5.8D-12, 4.6D-16, 8.0D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.220712 3 C px 49 -1.177530 4 C px + 45 0.846964 4 C px 31 -0.719786 3 C px + 7 -0.129725 1 O px 21 -0.129725 2 O px + 3 -0.070148 1 O px 17 -0.070148 2 O px + 41 -0.056503 3 C d 1 10 -0.040536 1 O d -2 + + Vector 27 Occ=0.000000D+00 E= 9.792502D-01 Symmetry=b2 + MO Center= 1.4D-17, 6.2D-16, -3.3D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.034681 3 C py 36 -0.769549 3 C py + 50 -0.645488 4 C py 58 -0.457555 5 H s + 60 0.457555 6 H s 46 0.232923 4 C py + 6 -0.230998 1 O s 20 0.230998 2 O s + 8 0.209425 1 O py 22 0.209425 2 O py + + Vector 28 Occ=0.000000D+00 E= 9.977543D-01 Symmetry=a1 + MO Center= -1.7D-15, -1.8D-14, 3.2D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.928229 3 C pz 34 0.880527 3 C s + 47 0.782100 4 C pz 30 -0.645775 3 C s + 48 -0.641626 4 C s 44 -0.482168 4 C s + 33 0.454747 3 C pz 51 -0.242045 4 C pz + 8 0.235924 1 O py 22 -0.235924 2 O py + + Vector 29 Occ=0.000000D+00 E= 1.118945D+00 Symmetry=b2 + MO Center= -7.7D-18, -8.0D-15, 1.2D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 2.764012 3 C py 50 -2.770875 4 C py + 6 1.282083 1 O s 20 -1.282083 2 O s + 58 -0.936690 5 H s 60 0.936690 6 H s + 9 0.640492 1 O pz 23 -0.640492 2 O pz + 46 0.643409 4 C py 8 0.580001 1 O py + + Vector 30 Occ=0.000000D+00 E= 1.231732D+00 Symmetry=b2 + MO Center= -1.7D-18, -6.9D-16, 9.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.235131 4 C py 58 1.482597 5 H s + 60 -1.482597 6 H s 46 -0.997793 4 C py + 36 -0.823227 3 C py 8 0.433548 1 O py + 22 0.433548 2 O py 57 -0.372900 5 H s + 59 0.372900 6 H s 32 0.322822 3 C py + + Vector 31 Occ=0.000000D+00 E= 1.245843D+00 Symmetry=a1 + MO Center= -4.9D-16, 2.6D-14, -6.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.089350 3 C s 48 -1.038317 4 C s + 8 -0.892965 1 O py 22 0.892965 2 O py + 4 0.583857 1 O py 18 -0.583857 2 O py + 44 0.488834 4 C s 9 -0.387172 1 O pz + 23 -0.387172 2 O pz 30 0.380128 3 C s + + Vector 32 Occ=0.000000D+00 E= 1.287870D+00 Symmetry=a1 + MO Center= -5.0D-16, -7.1D-15, 1.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 3.124124 3 C s 51 1.737256 4 C pz + 37 1.278648 3 C pz 58 -0.956360 5 H s + 60 -0.956360 6 H s 48 -0.823948 4 C s + 30 -0.781311 3 C s 47 -0.666260 4 C pz + 57 0.649025 5 H s 59 0.649025 6 H s + + Vector 33 Occ=0.000000D+00 E= 1.329081D+00 Symmetry=a1 + MO Center= -4.8D-16, 6.4D-15, 3.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 4.086742 4 C s 34 -3.009491 3 C s + 44 -1.591328 4 C s 37 -0.960472 3 C pz + 51 -0.920769 4 C pz 30 0.907262 3 C s + 58 -0.600040 5 H s 60 -0.600040 6 H s + 9 -0.367601 1 O pz 23 -0.367601 2 O pz + + Vector 34 Occ=0.000000D+00 E= 1.332881D+00 Symmetry=a2 + MO Center= -1.1D-22, -3.8D-17, -7.1D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.776375 1 O px 21 -0.776375 2 O px + 3 -0.693995 1 O px 17 0.693995 2 O px + 38 0.070719 3 C d -2 10 -0.046106 1 O d -2 + 24 -0.046106 2 O d -2 52 -0.044031 4 C d -2 + + Vector 35 Occ=0.000000D+00 E= 1.408923D+00 Symmetry=b2 + MO Center= 5.7D-18, 4.8D-14, -3.7D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.205699 3 C py 8 -0.665561 1 O py + 22 -0.665561 2 O py 9 0.493715 1 O pz + 23 -0.493715 2 O pz 4 0.486754 1 O py + 18 0.486754 2 O py 6 0.430293 1 O s + 20 -0.430293 2 O s 50 -0.400317 4 C py + + Vector 36 Occ=0.000000D+00 E= 1.417613D+00 Symmetry=b1 + MO Center= 5.3D-16, 2.8D-16, -6.9D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.997235 3 C px 7 0.991809 1 O px + 21 0.991809 2 O px 3 -0.686153 1 O px + 17 -0.686153 2 O px 49 0.260489 4 C px + 31 0.236784 3 C px 55 -0.050369 4 C d 1 + 13 0.044390 1 O d 1 27 0.044390 2 O d 1 + + Vector 37 Occ=0.000000D+00 E= 1.444832D+00 Symmetry=a1 + MO Center= 2.5D-16, -6.3D-14, 6.2D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 4.840381 4 C s 34 -3.815607 3 C s + 37 -3.012445 3 C pz 51 -1.150206 4 C pz + 9 1.021672 1 O pz 23 1.021672 2 O pz + 44 -0.998391 4 C s 30 0.833038 3 C s + 58 -0.563030 5 H s 60 -0.563030 6 H s + + Vector 38 Occ=0.000000D+00 E= 1.508802D+00 Symmetry=b2 + MO Center= -1.1D-19, -2.2D-15, 1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.773128 4 C py 36 -1.319450 3 C py + 57 0.587588 5 H s 59 -0.587588 6 H s + 5 -0.551541 1 O pz 19 0.551541 2 O pz + 9 0.534294 1 O pz 23 -0.534294 2 O pz + 6 -0.512147 1 O s 20 0.512147 2 O s + + Vector 39 Occ=0.000000D+00 E= 1.742315D+00 Symmetry=b1 + MO Center= 2.3D-16, 7.1D-14, 2.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.602880 3 C d 1 55 -0.474765 4 C d 1 + 10 0.262927 1 O d -2 24 -0.262927 2 O d -2 + 35 0.203902 3 C px 45 0.161947 4 C px + 7 -0.150274 1 O px 21 -0.150274 2 O px + 49 -0.070289 4 C px 31 -0.056612 3 C px + + Vector 40 Occ=0.000000D+00 E= 1.792499D+00 Symmetry=a2 + MO Center= -8.8D-22, -1.7D-14, -2.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.601999 3 C d -2 13 0.281242 1 O d 1 + 27 -0.281242 2 O d 1 52 0.266450 4 C d -2 + 10 -0.255199 1 O d -2 24 -0.255199 2 O d -2 + 3 0.094001 1 O px 17 -0.094001 2 O px + 7 0.081058 1 O px 21 -0.081058 2 O px + + Vector 41 Occ=0.000000D+00 E= 1.957039D+00 Symmetry=a1 + MO Center= 1.1D-17, 5.5D-14, -5.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 2.908697 3 C pz 6 2.447411 1 O s + 20 2.447411 2 O s 48 -1.974696 4 C s + 51 1.127265 4 C pz 2 -1.113280 1 O s + 16 -1.113280 2 O s 8 0.985902 1 O py + 22 -0.985902 2 O py 34 -0.498967 3 C s + + Vector 42 Occ=0.000000D+00 E= 2.098859D+00 Symmetry=a2 + MO Center= 1.8D-22, 8.3D-15, 1.1D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.953521 4 C d -2 10 0.145939 1 O d -2 + 24 0.145939 2 O d -2 13 -0.119446 1 O d 1 + 27 0.119446 2 O d 1 38 -0.087556 3 C d -2 + 3 -0.066971 1 O px 17 0.066971 2 O px + 7 0.056171 1 O px 21 -0.056171 2 O px + + Vector 43 Occ=0.000000D+00 E= 2.181252D+00 Symmetry=b2 + MO Center= -1.0D-17, 6.4D-13, -4.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.934775 3 C py 6 1.766575 1 O s + 20 -1.766575 2 O s 2 -0.513910 1 O s + 16 0.513910 2 O s 12 0.463051 1 O d 0 + 26 -0.463051 2 O d 0 9 0.457034 1 O pz + 23 -0.457034 2 O pz 39 -0.447713 3 C d -1 + + Vector 44 Occ=0.000000D+00 E= 2.189211D+00 Symmetry=a1 + MO Center= -2.7D-17, -5.4D-13, -2.8D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 2.946142 3 C s 48 -1.468248 4 C s + 6 -1.053685 1 O s 20 -1.053685 2 O s + 37 0.805249 3 C pz 30 -0.583477 3 C s + 2 0.471660 1 O s 16 0.471660 2 O s + 51 0.458032 4 C pz 14 -0.439036 1 O d 2 + + Vector 45 Occ=0.000000D+00 E= 2.211171D+00 Symmetry=b1 + MO Center= -5.2D-19, 1.3D-12, -4.2D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.616538 1 O d 1 27 0.616538 2 O d 1 + 55 0.374458 4 C d 1 10 0.230717 1 O d -2 + 24 -0.230717 2 O d -2 49 0.149489 4 C px + 35 -0.096336 3 C px 45 -0.071858 4 C px + 3 0.027914 1 O px 17 0.027914 2 O px + + Vector 46 Occ=0.000000D+00 E= 2.236640D+00 Symmetry=a2 + MO Center= 1.5D-21, -1.4D-12, -7.2D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.518171 1 O d 1 27 -0.518171 2 O d 1 + 10 0.482335 1 O d -2 24 0.482335 2 O d -2 + 7 0.055814 1 O px 21 -0.055814 2 O px + 3 -0.048081 1 O px 17 0.048081 2 O px + 52 -0.026774 4 C d -2 + + Vector 47 Occ=0.000000D+00 E= 2.264482D+00 Symmetry=a1 + MO Center= -3.0D-16, 3.0D-13, -1.8D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.925232 3 C pz 6 1.354767 1 O s + 20 1.354767 2 O s 34 -1.003492 3 C s + 48 -0.962270 4 C s 8 0.526027 1 O py + 22 -0.526027 2 O py 42 0.528096 3 C d 2 + 12 -0.400023 1 O d 0 26 -0.400023 2 O d 0 + + Vector 48 Occ=0.000000D+00 E= 2.279994D+00 Symmetry=b2 + MO Center= 1.4D-17, -3.2D-13, -4.8D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.564757 3 C py 6 3.015720 1 O s + 20 -3.015720 2 O s 50 -1.947736 4 C py + 2 -1.040188 1 O s 16 1.040188 2 O s + 8 0.666138 1 O py 22 0.666138 2 O py + 58 -0.669187 5 H s 60 0.669187 6 H s + + Vector 49 Occ=0.000000D+00 E= 2.420327D+00 Symmetry=b2 + MO Center= 1.4D-17, -2.8D-14, -5.1D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.144394 3 C py 6 0.637927 1 O s + 20 -0.637927 2 O s 14 0.441494 1 O d 2 + 28 -0.441494 2 O d 2 39 -0.400613 3 C d -1 + 11 0.393047 1 O d -1 25 0.393047 2 O d -1 + 50 -0.391561 4 C py 4 0.340288 1 O py + + Vector 50 Occ=0.000000D+00 E= 2.475507D+00 Symmetry=a1 + MO Center= 9.6D-18, -6.4D-14, 4.9D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.027372 4 C s 56 -0.673553 4 C d 2 + 44 -0.487040 4 C s 57 -0.348197 5 H s + 59 -0.348197 6 H s 12 -0.338882 1 O d 0 + 26 -0.338882 2 O d 0 42 -0.331542 3 C d 2 + 54 0.315257 4 C d 0 51 -0.304085 4 C pz + + Vector 51 Occ=0.000000D+00 E= 2.527953D+00 Symmetry=b1 + MO Center= -2.6D-20, -1.8D-14, 1.4D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.706413 4 C d 1 35 -0.591901 3 C px + 10 0.451902 1 O d -2 24 -0.451902 2 O d -2 + 13 -0.365206 1 O d 1 27 -0.365206 2 O d 1 + 7 0.342287 1 O px 21 0.342287 2 O px + 31 -0.309418 3 C px 49 0.285443 4 C px + + Vector 52 Occ=0.000000D+00 E= 2.560681D+00 Symmetry=b2 + MO Center= -9.3D-18, -4.8D-15, 7.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.834667 3 C py 6 1.382535 1 O s + 20 -1.382535 2 O s 50 -1.207723 4 C py + 53 -0.775955 4 C d -1 57 -0.644307 5 H s + 59 0.644307 6 H s 2 -0.501966 1 O s + 16 0.501966 2 O s 9 0.444213 1 O pz + + Vector 53 Occ=0.000000D+00 E= 2.659627D+00 Symmetry=a1 + MO Center= 1.1D-17, -3.0D-14, 7.5D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.675506 4 C d 2 54 0.600765 4 C d 0 + 51 -0.527539 4 C pz 33 -0.452807 3 C pz + 37 -0.418250 3 C pz 42 -0.412646 3 C d 2 + 57 0.392007 5 H s 59 0.392007 6 H s + 30 -0.386238 3 C s 6 -0.281301 1 O s + + Vector 54 Occ=0.000000D+00 E= 2.918116D+00 Symmetry=a1 + MO Center= 3.8D-17, -1.6D-15, 4.9D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 2.972413 4 C s 34 -2.455089 3 C s + 37 -1.954656 3 C pz 51 -1.349649 4 C pz + 54 0.863538 4 C d 0 42 0.605006 3 C d 2 + 33 -0.592589 3 C pz 40 -0.440140 3 C d 0 + 47 -0.415134 4 C pz 6 -0.410686 1 O s + + Vector 55 Occ=0.000000D+00 E= 2.983751D+00 Symmetry=b1 + MO Center= 1.4D-18, -3.0D-14, -5.5D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.950865 3 C d 1 55 0.545450 4 C d 1 + 10 -0.536788 1 O d -2 24 0.536788 2 O d -2 + 7 -0.222099 1 O px 21 -0.222099 2 O px + 35 0.168741 3 C px 31 0.132170 3 C px + 45 0.106632 4 C px 13 0.065254 1 O d 1 + + Vector 56 Occ=0.000000D+00 E= 3.079713D+00 Symmetry=a2 + MO Center= -8.7D-24, 6.7D-15, -3.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.020338 3 C d -2 10 0.524748 1 O d -2 + 24 0.524748 2 O d -2 13 -0.437820 1 O d 1 + 27 0.437820 2 O d 1 7 0.239120 1 O px + 21 -0.239120 2 O px 52 -0.147768 4 C d -2 + + Vector 57 Occ=0.000000D+00 E= 3.253879D+00 Symmetry=b2 + MO Center= 1.7D-20, 2.3D-13, -3.3D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.391920 1 O s 20 -2.391920 2 O s + 36 1.917562 3 C py 32 1.084319 3 C py + 8 0.902386 1 O py 22 0.902386 2 O py + 2 -0.880639 1 O s 16 0.880639 2 O s + 9 0.822993 1 O pz 23 -0.822993 2 O pz + + Vector 58 Occ=0.000000D+00 E= 3.326399D+00 Symmetry=a1 + MO Center= -5.4D-18, -3.6D-13, -5.6D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -2.352796 3 C s 6 2.188043 1 O s + 20 2.188043 2 O s 30 -1.489055 3 C s + 8 1.158851 1 O py 22 -1.158851 2 O py + 37 0.893242 3 C pz 14 -0.666019 1 O d 2 + 28 -0.666019 2 O d 2 2 -0.631449 1 O s + + Vector 59 Occ=0.000000D+00 E= 3.517303D+00 Symmetry=b2 + MO Center= -3.1D-21, 1.1D-13, 1.6D-02, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.284396 1 O s 20 -1.284396 2 O s + 39 -1.263301 3 C d -1 32 0.879693 3 C py + 36 0.869032 3 C py 8 0.675186 1 O py + 22 0.675186 2 O py 53 -0.637788 4 C d -1 + 14 -0.534286 1 O d 2 28 0.534286 2 O d 2 + + Vector 60 Occ=0.000000D+00 E= 3.581592D+00 Symmetry=a1 + MO Center= -2.9D-18, 5.8D-16, -2.3D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.130161 3 C d 0 42 0.710191 3 C d 2 + 37 -0.605474 3 C pz 11 0.580569 1 O d -1 + 25 -0.580569 2 O d -1 54 -0.522593 4 C d 0 + 33 0.477887 3 C pz 48 0.468566 4 C s + 9 0.425257 1 O pz 23 0.425257 2 O pz + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.11429168 + + moments of inertia (a.u.) + ------------------ + 305.273832237982 0.000000000000 0.000000000000 + 0.000000000000 157.943103878911 0.000000000000 + 0.000000000000 0.000000000000 147.330728359071 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -2.000000 -16.000000 -16.000000 30.000000 + + 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 0.599232 0.189080 0.189080 0.221072 + + 2 2 0 0 -20.983064 -10.491532 -10.491532 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 -28.495362 -52.613095 -52.613095 76.730829 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -28.138981 -60.073787 -60.073787 92.008594 + + + Parallel integral file used 13 records with 0 large values + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : -2 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 60 + number of shells: 28 + Convergence on energy requested: 1.00D-06 + 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-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + new potential + + + + charge = -2.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 o 0.000000 -2.100548 -1.331975 0.000000 0.004321 0.005750 + 2 o 0.000000 2.100548 -1.331975 -0.000000 -0.004321 0.005750 + 3 c 0.000000 0.000000 -0.119304 0.000000 0.000000 0.003608 + 4 c 0.000000 0.000000 2.517896 0.000000 0.000000 -0.012764 + 5 h 0.000000 -1.751287 3.570563 0.000000 -0.000035 -0.001172 + 6 h 0.000000 1.751287 3.570563 0.000000 0.000035 -0.001172 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.04 | 0.18 | + ---------------------------------------- + | WALL | 0.04 | 0.18 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -226.75724966 -1.5D-02 0.01511 0.00466 0.04482 0.15036 5.5 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.28350 -0.00662 + 2 Stretch 2 3 1.28350 -0.00662 + 3 Stretch 3 4 1.39555 -0.01511 + 4 Stretch 4 5 1.08127 -0.00057 + 5 Stretch 4 6 1.08127 -0.00057 + 6 Bend 1 3 2 120.00330 0.00241 + 7 Bend 1 3 4 119.99835 -0.00121 + 8 Bend 2 3 4 119.99835 -0.00121 + 9 Bend 3 4 5 121.00931 -0.00037 + 10 Bend 3 4 6 121.00931 -0.00037 + 11 Bend 5 4 6 117.98138 0.00074 + 12 Torsion 1 3 4 5 0.00000 -0.00000 + 13 Torsion 1 3 4 6 180.00000 -0.00000 + 14 Torsion 2 3 4 5 180.00000 -0.00000 + 15 Torsion 2 3 4 6 0.00000 -0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + new potential + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + van der Waals surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.10200155 -1.36371244 1.720 + 2 0.00000000 2.10200155 -1.36371244 1.720 + 3 0.00000000 0.00000000 -0.13039328 2.000 + 4 0.00000000 0.00000000 2.53745503 2.000 + 5 0.00000000 -1.74885341 3.59806530 1.300 + 6 0.00000000 1.74885341 3.59806530 1.300 + number of segments per atom = 320 + number of points per atom = 320 + atom ( nspa, nppa ) + ---------------------- + 1 ( 197, 0 ) 0 + 2 ( 197, 0 ) 0 + 3 ( 96, 0 ) 0 + 4 ( 184, 0 ) 0 + 5 ( 120, 0 ) 0 + 6 ( 120, 0 ) 0 + number of -cosmo- surface points = 914 + molecular surface = 88.178 angstrom**2 + molecular volume = 68.531 angstrom**3 + G(cav/disp) = 1.301 kcal/mol + -lineq- algorithm = 0 + -bem- low level = 3 + -bem- from -icosahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : -2 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 60 + number of shells: 28 + Convergence on energy requested: 1.00D-06 + 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-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +new potential + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Time after variat. SCF: 5.5 + Time prior to 1st pass: 5.5 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871348 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.510D+04 #integrals = 4.823D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.68 25680040 + Stack Space remaining (MW): 26.21 26213924 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + COSMO solvation phase + d= 0,ls=0.0,diis 1 -226.7573854487 -3.31D+02 5.35D-04 8.97D-04 5.8 + d= 0,ls=0.0,diis 2 -226.7575205675 -1.35D-04 1.74D-04 6.19D-05 6.0 + d= 0,ls=0.0,diis 3 -226.7575332082 -1.26D-05 4.82D-05 8.78D-06 6.2 + d= 0,ls=0.0,diis 4 -226.7575346500 -1.44D-06 1.64D-05 5.68D-07 6.4 + d= 0,ls=0.0,diis 5 -226.7575347784 -1.28D-07 5.14D-06 8.90D-08 6.6 + + + Total DFT energy = -226.757534778382 + One electron energy = -547.957257957259 + Coulomb energy = 231.832810241120 + Exchange-Corr. energy = -28.159059989972 + Nuclear repulsion energy = 104.602802082971 + + COSMO energy = 12.923170844758 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 1.1s + + + COSMO solvation results + ----------------------- + + skipped: no gas phase energy + sol phase energy = -226.757534778382 + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 8.0 8.0 + a2 1.0 1.0 + b1 2.0 2.0 + b2 5.0 5.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-2.040589D+01 Symmetry=b2 + MO Center= 1.3D-32, -2.8D-15, -7.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.704197 1 O s 15 -0.704197 2 O s + + Vector 2 Occ=2.000000D+00 E=-2.040583D+01 Symmetry=a1 + MO Center= 1.5D-18, 2.9D-15, -7.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.704178 1 O s 15 0.704178 2 O s + + Vector 3 Occ=2.000000D+00 E=-1.124625D+01 Symmetry=a1 + MO Center= 4.7D-18, -4.7D-17, -6.9D-02, r^2= 2.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.996231 3 C s + + Vector 4 Occ=2.000000D+00 E=-1.109272D+01 Symmetry=a1 + MO Center= -6.2D-18, 9.7D-18, 1.3D+00, r^2= 2.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.996077 4 C s + + Vector 5 Occ=2.000000D+00 E=-1.274190D+00 Symmetry=a1 + MO Center= -1.8D-16, 8.2D-15, -5.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.297859 1 O s 20 0.297859 2 O s + 2 0.284751 1 O s 16 0.284751 2 O s + 30 0.238385 3 C s 1 -0.133613 1 O s + 15 -0.133613 2 O s 29 -0.126182 3 C s + 33 -0.091202 3 C pz 4 0.080053 1 O py + + Vector 6 Occ=2.000000D+00 E=-1.163249D+00 Symmetry=b2 + MO Center= -4.9D-20, -8.8D-15, -5.8D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.367484 1 O s 20 -0.367484 2 O s + 2 0.326752 1 O s 16 -0.326752 2 O s + 32 -0.223151 3 C py 1 -0.153542 1 O s + 15 0.153542 2 O s 4 0.047129 1 O py + 18 0.047129 2 O py 5 0.042691 1 O pz + + Vector 7 Occ=2.000000D+00 E=-8.643549D-01 Symmetry=a1 + MO Center= -8.5D-32, -5.5D-17, 9.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323174 4 C s 48 0.317909 4 C s + 33 0.215908 3 C pz 43 -0.179394 4 C s + 30 0.161242 3 C s 6 -0.132867 1 O s + 20 -0.132867 2 O s 57 0.116058 5 H s + 59 0.116058 6 H s 34 0.100596 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.271579D-01 Symmetry=a1 + MO Center= 9.9D-32, 3.6D-16, 2.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.272565 3 C s 47 -0.220866 4 C pz + 6 -0.210501 1 O s 20 -0.210501 2 O s + 4 0.199820 1 O py 18 -0.199820 2 O py + 48 -0.161517 4 C s 34 0.158791 3 C s + 8 0.152110 1 O py 22 -0.152110 2 O py + + Vector 9 Occ=2.000000D+00 E=-5.355964D-01 Symmetry=a1 + MO Center= 1.2D-15, 4.3D-15, 1.6D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.330703 3 C pz 4 -0.266522 1 O py + 18 0.266522 2 O py 47 -0.257869 4 C pz + 8 -0.197390 1 O py 22 0.197390 2 O py + 51 -0.152902 4 C pz 6 0.115805 1 O s + 20 0.115805 2 O s 57 -0.107178 5 H s + + Vector 10 Occ=2.000000D+00 E=-5.332550D-01 Symmetry=b2 + MO Center= 3.1D-17, -1.4D-15, 8.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.283795 3 C py 46 0.238926 4 C py + 5 -0.225570 1 O pz 19 0.225570 2 O pz + 9 -0.174004 1 O pz 23 0.174004 2 O pz + 4 -0.168852 1 O py 18 -0.168852 2 O py + 50 0.154358 4 C py 6 0.145426 1 O s + + Vector 11 Occ=2.000000D+00 E=-4.861095D-01 Symmetry=b1 + MO Center= -1.3D-16, 2.3D-15, -4.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.324186 1 O px 17 0.324186 2 O px + 31 0.288851 3 C px 7 0.246149 1 O px + 21 0.246149 2 O px 35 0.175502 3 C px + 45 0.117945 4 C px 49 0.089665 4 C px + + Vector 12 Occ=2.000000D+00 E=-4.567346D-01 Symmetry=b2 + MO Center= -1.7D-16, 3.3D-16, 8.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.311899 4 C py 58 -0.243998 5 H s + 60 0.243998 6 H s 32 -0.219085 3 C py + 4 0.203120 1 O py 18 0.203120 2 O py + 57 -0.200376 5 H s 59 0.200376 6 H s + 8 0.161080 1 O py 22 0.161080 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.424942D-01 Symmetry=a1 + MO Center= -8.6D-16, 9.3D-16, -3.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.384544 1 O pz 19 0.384544 2 O pz + 9 0.339019 1 O pz 23 0.339019 2 O pz + 48 -0.269296 4 C s 47 0.229945 4 C pz + 33 -0.196866 3 C pz 51 0.138440 4 C pz + 58 0.113119 5 H s 60 0.113119 6 H s + + Vector 14 Occ=2.000000D+00 E=-3.352382D-01 Symmetry=a2 + MO Center= 1.3D-16, -2.4D-15, -7.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428548 1 O px 17 -0.428548 2 O px + 7 0.392077 1 O px 21 -0.392077 2 O px + 38 -0.041181 3 C d -2 + + Vector 15 Occ=2.000000D+00 E=-3.215813D-01 Symmetry=b2 + MO Center= -4.7D-23, -3.9D-15, -6.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.317777 1 O py 18 0.317777 2 O py + 5 -0.314041 1 O pz 19 0.314041 2 O pz + 8 0.287797 1 O py 22 0.287797 2 O py + 9 -0.258530 1 O pz 23 0.258530 2 O pz + 36 0.108227 3 C py 46 -0.079561 4 C py + + Vector 16 Occ=2.000000D+00 E=-2.139785D-01 Symmetry=b1 + MO Center= 8.4D-17, -1.2D-16, 9.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.554486 4 C px 45 0.441795 4 C px + 3 -0.189166 1 O px 7 -0.188691 1 O px + 17 -0.189166 2 O px 21 -0.188691 2 O px + 31 0.107930 3 C px 35 0.044397 3 C px + 41 -0.037282 3 C d 1 + + Vector 17 Occ=0.000000D+00 E= 3.343968D-01 Symmetry=a1 + MO Center= 5.3D-18, -2.7D-17, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.969137 4 C s 58 -1.559764 5 H s + 60 -1.559764 6 H s 51 0.951949 4 C pz + 37 0.237754 3 C pz 47 0.189774 4 C pz + 6 0.165287 1 O s 20 0.165287 2 O s + 43 -0.124166 4 C s 44 0.093245 4 C s + + Vector 18 Occ=0.000000D+00 E= 3.517046D-01 Symmetry=b1 + MO Center= 1.6D-15, 1.5D-15, 1.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.907522 3 C px 49 -0.587067 4 C px + 31 0.497054 3 C px 7 -0.404449 1 O px + 21 -0.404449 2 O px 3 -0.233320 1 O px + 17 -0.233320 2 O px 45 -0.167572 4 C px + 55 0.036097 4 C d 1 + + Vector 19 Occ=0.000000D+00 E= 3.792408D-01 Symmetry=b2 + MO Center= -8.8D-23, -2.5D-15, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.897080 5 H s 60 -1.897080 6 H s + 50 1.884843 4 C py 36 -0.529101 3 C py + 46 0.328024 4 C py 6 -0.207319 1 O s + 20 0.207319 2 O s 5 0.068655 1 O pz + 19 -0.068655 2 O pz 32 0.064761 3 C py + + Vector 20 Occ=0.000000D+00 E= 5.368485D-01 Symmetry=a1 + MO Center= -1.5D-15, 5.1D-15, 9.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.444633 3 C s 51 2.294146 4 C pz + 48 -1.920833 4 C s 6 -0.887344 1 O s + 20 -0.887344 2 O s 37 0.805778 3 C pz + 8 -0.514928 1 O py 22 0.514928 2 O py + 9 -0.350917 1 O pz 23 -0.350917 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.491365D-01 Symmetry=a1 + MO Center= -6.7D-16, -8.6D-16, -3.6D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.042356 3 C pz 48 -2.524998 4 C s + 51 1.825376 4 C pz 6 1.344176 1 O s + 20 1.344176 2 O s 8 0.838908 1 O py + 22 -0.838908 2 O py 33 0.286742 3 C pz + 30 0.244924 3 C s 34 -0.212657 3 C s + + Vector 22 Occ=0.000000D+00 E= 6.059941D-01 Symmetry=b2 + MO Center= -4.1D-30, -6.4D-15, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.240579 3 C py 6 1.841330 1 O s + 20 -1.841330 2 O s 50 -1.330478 4 C py + 58 -0.818843 5 H s 60 0.818843 6 H s + 9 0.709589 1 O pz 23 -0.709589 2 O pz + 8 0.540060 1 O py 22 0.540060 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.519665D-01 Symmetry=b1 + MO Center= 1.8D-16, 1.9D-16, 5.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.907467 3 C px 31 -0.758034 3 C px + 45 -0.725016 4 C px 49 0.465796 4 C px + 3 -0.109471 1 O px 17 -0.109471 2 O px + 7 -0.102102 1 O px 21 -0.102102 2 O px + 55 -0.039202 4 C d 1 10 -0.038779 1 O d -2 + + Vector 24 Occ=0.000000D+00 E= 9.202742D-01 Symmetry=a1 + MO Center= -1.6D-15, 2.7D-14, 5.8D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -1.371669 4 C s 37 1.290139 3 C pz + 30 0.871150 3 C s 34 -0.620004 3 C s + 33 -0.481966 3 C pz 6 0.444692 1 O s + 20 0.444692 2 O s 51 -0.435530 4 C pz + 47 0.395468 4 C pz 57 0.311611 5 H s + + Vector 25 Occ=0.000000D+00 E= 9.352502D-01 Symmetry=a1 + MO Center= -2.2D-14, -1.5D-15, 7.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.683374 3 C pz 34 0.822403 3 C s + 51 0.789412 4 C pz 33 -0.723876 3 C pz + 44 -0.657252 4 C s 57 -0.434891 5 H s + 59 -0.434891 6 H s 30 -0.418107 3 C s + 6 0.298330 1 O s 20 0.298330 2 O s + + Vector 26 Occ=0.000000D+00 E= 9.366177D-01 Symmetry=b1 + MO Center= 2.4D-14, 3.4D-16, 8.1D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.213558 3 C px 49 -1.172342 4 C px + 45 0.847008 4 C px 31 -0.717780 3 C px + 7 -0.130449 1 O px 21 -0.130449 2 O px + 3 -0.071510 1 O px 17 -0.071510 2 O px + 41 -0.055024 3 C d 1 10 -0.039438 1 O d -2 + + Vector 27 Occ=0.000000D+00 E= 9.719237D-01 Symmetry=b2 + MO Center= -7.0D-22, 9.1D-15, -4.2D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.036900 3 C py 36 -0.762304 3 C py + 50 -0.631674 4 C py 58 -0.431080 5 H s + 60 0.431080 6 H s 6 -0.225934 1 O s + 20 0.225934 2 O s 46 0.224367 4 C py + 8 0.203480 1 O py 22 0.203480 2 O py + + Vector 28 Occ=0.000000D+00 E= 9.876862D-01 Symmetry=a1 + MO Center= -2.7D-16, -2.1D-14, 3.0D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.969863 3 C pz 47 0.780125 4 C pz + 34 0.759379 3 C s 30 -0.674374 3 C s + 44 -0.563655 4 C s 48 -0.437996 4 C s + 33 0.396291 3 C pz 8 0.253602 1 O py + 22 -0.253602 2 O py 51 -0.251771 4 C pz + + Vector 29 Occ=0.000000D+00 E= 1.116996D+00 Symmetry=b2 + MO Center= -8.5D-21, -1.0D-14, 1.2D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -2.779462 4 C py 36 2.756364 3 C py + 6 1.267666 1 O s 20 -1.267666 2 O s + 58 -0.957171 5 H s 60 0.957171 6 H s + 46 0.662081 4 C py 9 0.645675 1 O pz + 23 -0.645675 2 O pz 8 0.575039 1 O py + + Vector 30 Occ=0.000000D+00 E= 1.231695D+00 Symmetry=b2 + MO Center= 9.5D-22, 5.0D-14, 9.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.148956 4 C py 58 1.458734 5 H s + 60 -1.458734 6 H s 46 -0.989543 4 C py + 36 -0.748809 3 C py 8 0.430420 1 O py + 22 0.430420 2 O py 57 -0.390203 5 H s + 59 0.390203 6 H s 32 0.303079 3 C py + + Vector 31 Occ=0.000000D+00 E= 1.247699D+00 Symmetry=a1 + MO Center= -1.1D-16, -5.0D-15, -6.7D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.136999 3 C s 48 -1.103522 4 C s + 8 -0.888707 1 O py 22 0.888707 2 O py + 4 0.588669 1 O py 18 -0.588669 2 O py + 44 0.509497 4 C s 9 -0.379286 1 O pz + 23 -0.379286 2 O pz 30 0.349070 3 C s + + Vector 32 Occ=0.000000D+00 E= 1.285026D+00 Symmetry=a1 + MO Center= -9.1D-18, -1.9D-14, 1.3D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 3.143792 3 C s 51 1.745589 4 C pz + 37 1.315423 3 C pz 58 -0.935582 5 H s + 60 -0.935582 6 H s 48 -0.919504 4 C s + 30 -0.819118 3 C s 47 -0.651785 4 C pz + 57 0.651159 5 H s 59 0.651159 6 H s + + Vector 33 Occ=0.000000D+00 E= 1.326759D+00 Symmetry=a1 + MO Center= 9.6D-17, -6.0D-15, 3.5D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 3.988516 4 C s 34 -2.791725 3 C s + 44 -1.598585 4 C s 37 -0.909158 3 C pz + 30 0.876703 3 C s 51 -0.819338 4 C pz + 58 -0.638694 5 H s 60 -0.638694 6 H s + 9 -0.371859 1 O pz 23 -0.371859 2 O pz + + Vector 34 Occ=0.000000D+00 E= 1.332966D+00 Symmetry=a2 + MO Center= 2.6D-20, -3.1D-15, -7.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.775527 1 O px 21 -0.775527 2 O px + 3 -0.694777 1 O px 17 0.694777 2 O px + 38 0.066091 3 C d -2 10 -0.045970 1 O d -2 + 24 -0.045970 2 O d -2 52 -0.041943 4 C d -2 + + Vector 35 Occ=0.000000D+00 E= 1.408639D+00 Symmetry=b2 + MO Center= -1.5D-20, 2.4D-14, -3.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.271590 3 C py 8 -0.667692 1 O py + 22 -0.667692 2 O py 50 -0.498523 4 C py + 4 0.488124 1 O py 18 0.488124 2 O py + 9 0.467279 1 O pz 23 -0.467279 2 O pz + 6 0.450428 1 O s 20 -0.450428 2 O s + + Vector 36 Occ=0.000000D+00 E= 1.413917D+00 Symmetry=b1 + MO Center= 1.5D-15, 5.1D-15, -7.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.984059 1 O px 21 0.984059 2 O px + 35 -0.979026 3 C px 3 -0.686116 1 O px + 17 -0.686116 2 O px 49 0.256093 4 C px + 31 0.233795 3 C px 55 -0.055551 4 C d 1 + 13 0.044841 1 O d 1 27 0.044841 2 O d 1 + + Vector 37 Occ=0.000000D+00 E= 1.443625D+00 Symmetry=a1 + MO Center= -1.1D-15, -2.3D-14, 3.7D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 4.744295 4 C s 34 -3.719508 3 C s + 37 -3.004885 3 C pz 51 -1.140837 4 C pz + 9 1.015997 1 O pz 23 1.015997 2 O pz + 44 -0.989803 4 C s 30 0.837862 3 C s + 58 -0.545661 5 H s 60 -0.545661 6 H s + + Vector 38 Occ=0.000000D+00 E= 1.497054D+00 Symmetry=b2 + MO Center= -2.0D-21, -6.4D-15, 4.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.699560 4 C py 36 -1.201758 3 C py + 5 -0.565538 1 O pz 19 0.565538 2 O pz + 9 0.562065 1 O pz 23 -0.562065 2 O pz + 57 0.556409 5 H s 59 -0.556409 6 H s + 6 -0.461301 1 O s 20 0.461301 2 O s + + Vector 39 Occ=0.000000D+00 E= 1.739903D+00 Symmetry=b1 + MO Center= 1.3D-16, 7.2D-14, 2.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.605997 3 C d 1 55 -0.475439 4 C d 1 + 10 0.264072 1 O d -2 24 -0.264072 2 O d -2 + 35 0.215792 3 C px 7 -0.159924 1 O px + 21 -0.159924 2 O px 45 0.154578 4 C px + 49 -0.069139 4 C px 31 -0.065138 3 C px + + Vector 40 Occ=0.000000D+00 E= 1.791635D+00 Symmetry=a2 + MO Center= 1.7D-25, -2.0D-14, -2.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.606115 3 C d -2 13 0.283826 1 O d 1 + 27 -0.283826 2 O d 1 10 -0.255800 1 O d -2 + 24 -0.255800 2 O d -2 52 0.254722 4 C d -2 + 3 0.090671 1 O px 17 -0.090671 2 O px + 7 0.082726 1 O px 21 -0.082726 2 O px + + Vector 41 Occ=0.000000D+00 E= 1.949830D+00 Symmetry=a1 + MO Center= 2.1D-17, 2.7D-14, -5.2D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 2.883187 3 C pz 6 2.430688 1 O s + 20 2.430688 2 O s 48 -1.911014 4 C s + 2 -1.107965 1 O s 16 -1.107965 2 O s + 51 1.106146 4 C pz 8 0.978536 1 O py + 22 -0.978536 2 O py 34 -0.540661 3 C s + + Vector 42 Occ=0.000000D+00 E= 2.095893D+00 Symmetry=a2 + MO Center= -2.0D-22, 8.7D-15, 1.2D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.957455 4 C d -2 10 0.136843 1 O d -2 + 24 0.136843 2 O d -2 13 -0.118652 1 O d 1 + 27 0.118652 2 O d 1 38 -0.082609 3 C d -2 + 3 -0.062632 1 O px 17 0.062632 2 O px + 7 0.052491 1 O px 21 -0.052491 2 O px + + Vector 43 Occ=0.000000D+00 E= 2.177125D+00 Symmetry=a1 + MO Center= -2.6D-17, 5.1D-13, -2.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 2.719542 3 C s 48 -1.432025 4 C s + 6 -0.921865 1 O s 20 -0.921865 2 O s + 37 0.913437 3 C pz 30 -0.580620 3 C s + 2 0.454116 1 O s 16 0.454116 2 O s + 14 -0.426175 1 O d 2 28 -0.426175 2 O d 2 + + Vector 44 Occ=0.000000D+00 E= 2.183428D+00 Symmetry=b2 + MO Center= -3.6D-23, -3.7D-13, -4.9D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.818688 3 C py 6 1.649081 1 O s + 20 -1.649081 2 O s 2 -0.474579 1 O s + 16 0.474579 2 O s 12 0.472062 1 O d 0 + 26 -0.472062 2 O d 0 39 -0.444023 3 C d -1 + 9 0.432500 1 O pz 23 -0.432500 2 O pz + + Vector 45 Occ=0.000000D+00 E= 2.208203D+00 Symmetry=b1 + MO Center= 2.0D-17, 1.2D-12, -4.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.612100 1 O d 1 27 0.612100 2 O d 1 + 55 0.374695 4 C d 1 10 0.241306 1 O d -2 + 24 -0.241306 2 O d -2 49 0.145171 4 C px + 35 -0.096366 3 C px 45 -0.069321 4 C px + 3 0.026355 1 O px 17 0.026355 2 O px + + Vector 46 Occ=0.000000D+00 E= 2.236785D+00 Symmetry=a2 + MO Center= 7.4D-23, -1.2D-12, -7.4D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.514556 1 O d 1 27 -0.514556 2 O d 1 + 10 0.486319 1 O d -2 24 0.486319 2 O d -2 + 7 0.056376 1 O px 21 -0.056376 2 O px + 3 -0.048443 1 O px 17 0.048443 2 O px + + Vector 47 Occ=0.000000D+00 E= 2.259429D+00 Symmetry=a1 + MO Center= -1.2D-16, 3.3D-13, -2.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.860686 3 C pz 6 1.467023 1 O s + 20 1.467023 2 O s 34 -1.302631 3 C s + 48 -0.808819 4 C s 8 0.563756 1 O py + 22 -0.563756 2 O py 42 0.543567 3 C d 2 + 12 -0.419875 1 O d 0 26 -0.419875 2 O d 0 + + Vector 48 Occ=0.000000D+00 E= 2.269993D+00 Symmetry=b2 + MO Center= -8.5D-22, -3.9D-13, -4.8D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.537187 3 C py 6 3.010524 1 O s + 20 -3.010524 2 O s 50 -1.912134 4 C py + 2 -1.049456 1 O s 16 1.049456 2 O s + 8 0.663382 1 O py 22 0.663382 2 O py + 9 0.656365 1 O pz 23 -0.656365 2 O pz + + Vector 49 Occ=0.000000D+00 E= 2.422727D+00 Symmetry=b2 + MO Center= -1.6D-22, -4.2D-16, -5.0D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.070190 3 C py 6 0.575987 1 O s + 20 -0.575987 2 O s 14 0.435096 1 O d 2 + 28 -0.435096 2 O d 2 39 -0.413755 3 C d -1 + 11 0.385512 1 O d -1 25 0.385512 2 O d -1 + 50 -0.345780 4 C py 4 0.342026 1 O py + + Vector 50 Occ=0.000000D+00 E= 2.463666D+00 Symmetry=a1 + MO Center= 1.9D-17, -7.1D-14, 5.0D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.068460 4 C s 56 -0.679627 4 C d 2 + 44 -0.466000 4 C s 57 -0.351538 5 H s + 59 -0.351538 6 H s 42 -0.348874 3 C d 2 + 12 -0.319686 1 O d 0 26 -0.319686 2 O d 0 + 54 0.309835 4 C d 0 51 -0.294769 4 C pz + + Vector 51 Occ=0.000000D+00 E= 2.515661D+00 Symmetry=b1 + MO Center= -7.3D-20, -1.6D-14, 1.5D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.711021 4 C d 1 35 -0.584062 3 C px + 10 0.436080 1 O d -2 24 -0.436080 2 O d -2 + 13 -0.371843 1 O d 1 27 -0.371843 2 O d 1 + 7 0.335308 1 O px 21 0.335308 2 O px + 31 -0.292895 3 C px 49 0.282516 4 C px + + Vector 52 Occ=0.000000D+00 E= 2.549908D+00 Symmetry=b2 + MO Center= 1.2D-22, 1.7D-15, 6.7D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.813238 3 C py 6 1.362179 1 O s + 20 -1.362179 2 O s 50 -1.199058 4 C py + 53 -0.762499 4 C d -1 57 -0.639733 5 H s + 59 0.639733 6 H s 2 -0.491975 1 O s + 16 0.491975 2 O s 9 0.450888 1 O pz + + Vector 53 Occ=0.000000D+00 E= 2.640813D+00 Symmetry=a1 + MO Center= -2.7D-17, -3.2D-14, 7.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.684722 4 C d 2 54 0.594046 4 C d 0 + 51 -0.554749 4 C pz 37 -0.455106 3 C pz + 33 -0.432441 3 C pz 42 -0.404718 3 C d 2 + 57 0.393287 5 H s 59 0.393287 6 H s + 30 -0.368565 3 C s 6 -0.279943 1 O s + + Vector 54 Occ=0.000000D+00 E= 2.904684D+00 Symmetry=a1 + MO Center= -1.0D-16, -2.5D-15, 4.8D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 2.936147 4 C s 34 -2.406892 3 C s + 37 -1.963181 3 C pz 51 -1.343430 4 C pz + 54 0.856380 4 C d 0 42 0.596397 3 C d 2 + 33 -0.565566 3 C pz 40 -0.429607 3 C d 0 + 6 -0.417958 1 O s 20 -0.417958 2 O s + + Vector 55 Occ=0.000000D+00 E= 2.971630D+00 Symmetry=b1 + MO Center= 1.4D-18, -3.5D-14, -8.0D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.941232 3 C d 1 10 -0.541547 1 O d -2 + 24 0.541547 2 O d -2 55 0.526979 4 C d 1 + 7 -0.225841 1 O px 21 -0.225841 2 O px + 35 0.178744 3 C px 31 0.137464 3 C px + 45 0.098429 4 C px 13 0.076725 1 O d 1 + + Vector 56 Occ=0.000000D+00 E= 3.064357D+00 Symmetry=a2 + MO Center= -5.3D-23, 9.6D-15, -3.6D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.010633 3 C d -2 10 0.518786 1 O d -2 + 24 0.518786 2 O d -2 13 -0.439333 1 O d 1 + 27 0.439333 2 O d 1 7 0.237541 1 O px + 21 -0.237541 2 O px 52 -0.142629 4 C d -2 + + Vector 57 Occ=0.000000D+00 E= 3.235442D+00 Symmetry=b2 + MO Center= -2.7D-24, 1.5D-13, -2.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.306711 1 O s 20 -2.306711 2 O s + 36 1.861187 3 C py 32 1.023327 3 C py + 2 -0.870289 1 O s 16 0.870289 2 O s + 8 0.861137 1 O py 22 0.861137 2 O py + 9 0.811022 1 O pz 23 -0.811022 2 O pz + + Vector 58 Occ=0.000000D+00 E= 3.316408D+00 Symmetry=a1 + MO Center= 5.7D-18, -3.0D-13, -5.6D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -2.365258 3 C s 6 2.163083 1 O s + 20 2.163083 2 O s 30 -1.425766 3 C s + 8 1.142558 1 O py 22 -1.142558 2 O py + 37 0.888656 3 C pz 14 -0.656577 1 O d 2 + 28 -0.656577 2 O d 2 2 -0.630528 1 O s + + Vector 59 Occ=0.000000D+00 E= 3.500241D+00 Symmetry=b2 + MO Center= 1.1D-25, 1.3D-13, -2.9D-02, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.413976 1 O s 20 -1.413976 2 O s + 39 -1.246507 3 C d -1 36 0.990132 3 C py + 32 0.919068 3 C py 8 0.716431 1 O py + 22 0.716431 2 O py 53 -0.606167 4 C d -1 + 14 -0.544324 1 O d 2 28 0.544324 2 O d 2 + + Vector 60 Occ=0.000000D+00 E= 3.560696D+00 Symmetry=a1 + MO Center= 2.3D-18, 1.1D-14, -2.4D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.108024 3 C d 0 42 0.705774 3 C d 2 + 11 0.581303 1 O d -1 25 -0.581303 2 O d -1 + 37 -0.563520 3 C pz 54 -0.509807 4 C d 0 + 33 0.470216 3 C pz 48 0.436658 4 C s + 9 0.426044 1 O pz 23 0.426044 2 O pz + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.12908669 + + moments of inertia (a.u.) + ------------------ + 309.597191448702 0.000000000000 0.000000000000 + 0.000000000000 162.088192215380 0.000000000000 + 0.000000000000 0.000000000000 147.508999233322 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -2.000000 -16.000000 -16.000000 30.000000 + + 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 0.641852 0.411375 0.411375 -0.180898 + + 2 2 0 0 -21.033394 -10.516697 -10.516697 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 -28.506898 -52.659222 -52.659222 76.811545 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -28.300885 -61.341251 -61.341251 94.381616 + + + Parallel integral file used 12 records with 0 large values + + Line search: + step= 1.00 grad=-7.3D-04 hess= 4.5D-04 energy= -226.757535 mode=downhill + new step= 0.82 predicted energy= -226.757549 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 o 8.0000 0.00000000 -1.11219940 -0.71860185 + 2 o 8.0000 0.00000000 1.11219940 -0.71860185 + 3 c 6.0000 0.00000000 0.00000000 -0.06793948 + 4 c 6.0000 0.00000000 0.00000000 1.34088788 + 5 h 1.0000 0.00000000 -0.92568805 1.90137750 + 6 h 1.0000 0.00000000 0.92568805 1.90137750 + + Atomic Mass + ----------- + + o 15.994910 + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 104.7231993728 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -0.1080623789 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 4 + + Symmetry unique atoms + + 1 3 4 5 + + + NWChem DFT Module + ----------------- + + + new potential + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + van der Waals surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.10175211 -1.35796059 1.720 + 2 0.00000000 2.10175211 -1.35796059 1.720 + 3 0.00000000 0.00000000 -0.12838699 2.000 + 4 0.00000000 0.00000000 2.53391068 2.000 + 5 0.00000000 -1.74929676 3.59308248 1.300 + 6 0.00000000 1.74929676 3.59308248 1.300 + number of segments per atom = 320 + number of points per atom = 320 + atom ( nspa, nppa ) + ---------------------- + 1 ( 197, 0 ) 0 + 2 ( 197, 0 ) 0 + 3 ( 96, 0 ) 0 + 4 ( 184, 0 ) 0 + 5 ( 120, 0 ) 0 + 6 ( 120, 0 ) 0 + number of -cosmo- surface points = 914 + molecular surface = 88.075 angstrom**2 + molecular volume = 68.512 angstrom**3 + G(cav/disp) = 1.300 kcal/mol + -lineq- algorithm = 0 + -bem- low level = 3 + -bem- from -icosahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : -2 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 60 + number of shells: 28 + Convergence on energy requested: 1.00D-06 + 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-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +new potential + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Time after variat. SCF: 6.6 + Time prior to 1st pass: 6.6 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871348 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.512D+04 #integrals = 4.825D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.68 25680056 + Stack Space remaining (MW): 26.21 26213924 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + COSMO solvation phase + d= 0,ls=0.0,diis 1 -226.7575451518 -3.31D+02 9.59D-05 2.91D-05 6.9 + d= 0,ls=0.0,diis 2 -226.7575495152 -4.36D-06 3.12D-05 2.00D-06 7.1 + d= 0,ls=0.0,diis 3 -226.7575497913 -2.76D-07 8.61D-06 2.88D-07 7.3 + + + Total DFT energy = -226.757549791256 + One electron energy = -548.203920761096 + Coulomb energy = 231.960797378859 + Exchange-Corr. energy = -28.162904102561 + Nuclear repulsion energy = 104.723199372818 + + COSMO energy = 12.925278320724 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.7s + + + COSMO solvation results + ----------------------- + + skipped: no gas phase energy + sol phase energy = -226.757549791256 + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 8.0 8.0 + a2 1.0 1.0 + b1 2.0 2.0 + b2 5.0 5.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-2.040549D+01 Symmetry=b2 + MO Center= -1.5D-32, 2.0D-15, -7.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.704196 1 O s 15 -0.704196 2 O s + + Vector 2 Occ=2.000000D+00 E=-2.040543D+01 Symmetry=a1 + MO Center= 1.4D-18, -2.0D-15, -7.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.704178 1 O s 15 0.704178 2 O s + + Vector 3 Occ=2.000000D+00 E=-1.124535D+01 Symmetry=a1 + MO Center= 8.8D-18, -2.0D-17, -6.8D-02, r^2= 2.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.996229 3 C s + + Vector 4 Occ=2.000000D+00 E=-1.109204D+01 Symmetry=a1 + MO Center= -1.0D-17, -1.8D-17, 1.3D+00, r^2= 2.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.996075 4 C s + + Vector 5 Occ=2.000000D+00 E=-1.274623D+00 Symmetry=a1 + MO Center= -8.4D-16, 2.6D-15, -5.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.297543 1 O s 20 0.297543 2 O s + 2 0.284609 1 O s 16 0.284609 2 O s + 30 0.238702 3 C s 1 -0.133562 1 O s + 15 -0.133562 2 O s 29 -0.126430 3 C s + 33 -0.090985 3 C pz 4 0.080223 1 O py + + Vector 6 Occ=2.000000D+00 E=-1.163633D+00 Symmetry=b2 + MO Center= -3.7D-19, -2.6D-15, -5.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.367177 1 O s 20 -0.367177 2 O s + 2 0.326628 1 O s 16 -0.326628 2 O s + 32 -0.223716 3 C py 1 -0.153508 1 O s + 15 0.153508 2 O s 4 0.047391 1 O py + 18 0.047391 2 O py 5 0.042779 1 O pz + + Vector 7 Occ=2.000000D+00 E=-8.648131D-01 Symmetry=a1 + MO Center= 3.9D-32, -1.5D-16, 9.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323090 4 C s 48 0.317507 4 C s + 33 0.216890 3 C pz 43 -0.179413 4 C s + 30 0.161226 3 C s 6 -0.133200 1 O s + 20 -0.133200 2 O s 57 0.115798 5 H s + 59 0.115798 6 H s 34 0.100019 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.269228D-01 Symmetry=a1 + MO Center= -1.8D-17, 7.0D-15, 2.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.272117 3 C s 47 -0.221149 4 C pz + 6 -0.210354 1 O s 20 -0.210354 2 O s + 4 0.200124 1 O py 18 -0.200124 2 O py + 48 -0.161705 4 C s 34 0.157979 3 C s + 8 0.152377 1 O py 22 -0.152377 2 O py + + Vector 9 Occ=2.000000D+00 E=-5.357161D-01 Symmetry=a1 + MO Center= 1.5D-15, 1.2D-13, 1.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.330587 3 C pz 4 -0.266354 1 O py + 18 0.266354 2 O py 47 -0.258133 4 C pz + 8 -0.197185 1 O py 22 0.197185 2 O py + 51 -0.153091 4 C pz 6 0.116078 1 O s + 20 0.116078 2 O s 57 -0.107387 5 H s + + Vector 10 Occ=2.000000D+00 E=-5.335611D-01 Symmetry=b2 + MO Center= -2.7D-16, -1.3D-13, 8.1D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.283712 3 C py 46 0.238833 4 C py + 5 -0.225489 1 O pz 19 0.225489 2 O pz + 9 -0.173953 1 O pz 23 0.173953 2 O pz + 4 -0.169172 1 O py 18 -0.169172 2 O py + 50 0.154426 4 C py 6 0.145499 1 O s + + Vector 11 Occ=2.000000D+00 E=-4.864491D-01 Symmetry=b1 + MO Center= -7.1D-16, -1.2D-14, -4.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.323991 1 O px 17 0.323991 2 O px + 31 0.289119 3 C px 7 0.245885 1 O px + 21 0.245885 2 O px 35 0.175216 3 C px + 45 0.118419 4 C px 49 0.089889 4 C px + + Vector 12 Occ=2.000000D+00 E=-4.566774D-01 Symmetry=b2 + MO Center= -2.3D-30, 4.8D-15, 8.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.311776 4 C py 58 -0.244261 5 H s + 60 0.244261 6 H s 32 -0.219031 3 C py + 4 0.203839 1 O py 18 0.203839 2 O py + 57 -0.200379 5 H s 59 0.200379 6 H s + 8 0.161669 1 O py 22 0.161669 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.422453D-01 Symmetry=a1 + MO Center= 9.1D-17, 8.3D-15, -3.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.384771 1 O pz 19 0.384771 2 O pz + 9 0.339083 1 O pz 23 0.339083 2 O pz + 48 -0.270575 4 C s 47 0.229949 4 C pz + 33 -0.196963 3 C pz 51 0.138518 4 C pz + 58 0.113311 5 H s 60 0.113311 6 H s + + Vector 14 Occ=2.000000D+00 E=-3.352393D-01 Symmetry=a2 + MO Center= 1.7D-16, 1.3D-14, -7.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428530 1 O px 17 -0.428530 2 O px + 7 0.392059 1 O px 21 -0.392059 2 O px + 38 -0.041249 3 C d -2 + + Vector 15 Occ=2.000000D+00 E=-3.215007D-01 Symmetry=b2 + MO Center= 7.5D-17, -9.8D-15, -5.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.316945 1 O py 18 0.316945 2 O py + 5 -0.314669 1 O pz 19 0.314669 2 O pz + 8 0.287094 1 O py 22 0.287094 2 O py + 9 -0.259155 1 O pz 23 0.259155 2 O pz + 36 0.108356 3 C py 46 -0.080276 4 C py + + Vector 16 Occ=2.000000D+00 E=-2.138555D-01 Symmetry=b1 + MO Center= 2.2D-16, -2.1D-15, 9.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.554398 4 C px 45 0.441739 4 C px + 3 -0.189652 1 O px 7 -0.189101 1 O px + 17 -0.189652 2 O px 21 -0.189101 2 O px + 31 0.107995 3 C px 35 0.043747 3 C px + 41 -0.037368 3 C d 1 + + Vector 17 Occ=0.000000D+00 E= 3.346612D-01 Symmetry=a1 + MO Center= 1.5D-16, -4.7D-14, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.967054 4 C s 58 -1.560112 5 H s + 60 -1.560112 6 H s 51 0.953364 4 C pz + 37 0.239826 3 C pz 47 0.190422 4 C pz + 6 0.166432 1 O s 20 0.166432 2 O s + 43 -0.123985 4 C s 44 0.092772 4 C s + + Vector 18 Occ=0.000000D+00 E= 3.527490D-01 Symmetry=b1 + MO Center= -1.1D-15, 2.2D-15, 1.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.910145 3 C px 49 -0.589856 4 C px + 31 0.497020 3 C px 7 -0.405260 1 O px + 21 -0.405260 2 O px 3 -0.233290 1 O px + 17 -0.233290 2 O px 45 -0.166902 4 C px + 55 0.036149 4 C d 1 + + Vector 19 Occ=0.000000D+00 E= 3.793550D-01 Symmetry=b2 + MO Center= -1.0D-17, 4.3D-14, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.900720 5 H s 60 -1.900720 6 H s + 50 1.891203 4 C py 36 -0.537185 3 C py + 46 0.328114 4 C py 6 -0.211184 1 O s + 20 0.211184 2 O s 5 0.068355 1 O pz + 19 -0.068355 2 O pz 32 0.064246 3 C py + + Vector 20 Occ=0.000000D+00 E= 5.377012D-01 Symmetry=a1 + MO Center= 1.0D-15, 4.6D-16, 9.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.474054 3 C s 51 2.308106 4 C pz + 48 -1.947547 4 C s 6 -0.889514 1 O s + 20 -0.889514 2 O s 37 0.818488 3 C pz + 8 -0.515723 1 O py 22 0.515723 2 O py + 9 -0.350644 1 O pz 23 -0.350644 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.488421D-01 Symmetry=a1 + MO Center= 2.6D-17, 3.4D-14, -3.9D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.042802 3 C pz 48 -2.536906 4 C s + 51 1.824228 4 C pz 6 1.344702 1 O s + 20 1.344702 2 O s 8 0.838736 1 O py + 22 -0.838736 2 O py 33 0.285681 3 C pz + 30 0.243775 3 C s 34 -0.206687 3 C s + + Vector 22 Occ=0.000000D+00 E= 6.068513D-01 Symmetry=b2 + MO Center= -2.4D-18, -3.5D-14, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.261367 3 C py 6 1.854212 1 O s + 20 -1.854212 2 O s 50 -1.339011 4 C py + 58 -0.818029 5 H s 60 0.818029 6 H s + 9 0.711176 1 O pz 23 -0.711176 2 O pz + 8 0.542940 1 O py 22 0.542940 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.518307D-01 Symmetry=b1 + MO Center= -1.7D-15, 4.9D-16, 5.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.908636 3 C px 31 -0.757101 3 C px + 45 -0.724818 4 C px 49 0.465188 4 C px + 3 -0.109811 1 O px 17 -0.109811 2 O px + 7 -0.102650 1 O px 21 -0.102650 2 O px + 55 -0.039506 4 C d 1 10 -0.038778 1 O d -2 + + Vector 24 Occ=0.000000D+00 E= 9.210604D-01 Symmetry=a1 + MO Center= -4.8D-16, 2.9D-14, -2.8D-03, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -1.388361 4 C s 37 1.356236 3 C pz + 30 0.852830 3 C s 34 -0.557016 3 C s + 33 -0.507058 3 C pz 6 0.448555 1 O s + 20 0.448555 2 O s 51 -0.395469 4 C pz + 47 0.389823 4 C pz 57 0.297545 5 H s + + Vector 25 Occ=0.000000D+00 E= 9.356133D-01 Symmetry=a1 + MO Center= 1.8D-14, -1.3D-15, 8.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.655145 3 C pz 34 0.853544 3 C s + 51 0.791341 4 C pz 33 -0.699229 3 C pz + 44 -0.674989 4 C s 30 -0.460269 3 C s + 57 -0.443348 5 H s 59 -0.443348 6 H s + 6 0.285680 1 O s 20 0.285680 2 O s + + Vector 26 Occ=0.000000D+00 E= 9.368433D-01 Symmetry=b1 + MO Center= -1.6D-14, 1.4D-17, 8.1D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.214875 3 C px 49 -1.173291 4 C px + 45 0.846996 4 C px 31 -0.718138 3 C px + 7 -0.130341 1 O px 21 -0.130341 2 O px + 3 -0.071263 1 O px 17 -0.071263 2 O px + 41 -0.055291 3 C d 1 10 -0.039635 1 O d -2 + + Vector 27 Occ=0.000000D+00 E= 9.732483D-01 Symmetry=b2 + MO Center= 3.1D-17, 1.4D-14, -4.0D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.036569 3 C py 36 -0.763653 3 C py + 50 -0.633977 4 C py 58 -0.435762 5 H s + 60 0.435762 6 H s 6 -0.226830 1 O s + 20 0.226830 2 O s 46 0.225799 4 C py + 8 0.204559 1 O py 22 0.204559 2 O py + + Vector 28 Occ=0.000000D+00 E= 9.894164D-01 Symmetry=a1 + MO Center= 3.2D-16, -2.7D-14, 3.1D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.959113 3 C pz 34 0.778518 3 C s + 47 0.781123 4 C pz 30 -0.668984 3 C s + 44 -0.548472 4 C s 48 -0.473407 4 C s + 33 0.408600 3 C pz 51 -0.252319 4 C pz + 8 0.250521 1 O py 22 -0.250521 2 O py + + Vector 29 Occ=0.000000D+00 E= 1.117326D+00 Symmetry=b2 + MO Center= -1.3D-17, 8.8D-15, 1.2D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -2.778464 4 C py 36 2.758302 3 C py + 6 1.270567 1 O s 20 -1.270567 2 O s + 58 -0.953757 5 H s 60 0.953757 6 H s + 46 0.658881 4 C py 9 0.644809 1 O pz + 23 -0.644809 2 O pz 8 0.575951 1 O py + + Vector 30 Occ=0.000000D+00 E= 1.231692D+00 Symmetry=b2 + MO Center= 6.4D-18, 5.2D-14, 9.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.164124 4 C py 58 1.462952 5 H s + 60 -1.462952 6 H s 46 -0.991010 4 C py + 36 -0.761745 3 C py 8 0.431043 1 O py + 22 0.431043 2 O py 57 -0.387143 5 H s + 59 0.387143 6 H s 32 0.306614 3 C py + + Vector 31 Occ=0.000000D+00 E= 1.247370D+00 Symmetry=a1 + MO Center= -3.0D-16, -1.8D-14, -6.7D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.128442 3 C s 48 -1.091888 4 C s + 8 -0.889495 1 O py 22 0.889495 2 O py + 4 0.587801 1 O py 18 -0.587801 2 O py + 44 0.505782 4 C s 9 -0.380738 1 O pz + 23 -0.380738 2 O pz 30 0.354751 3 C s + + Vector 32 Occ=0.000000D+00 E= 1.285526D+00 Symmetry=a1 + MO Center= 7.3D-16, -2.4D-14, 1.3D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 3.143627 3 C s 51 1.745122 4 C pz + 37 1.310115 3 C pz 58 -0.939012 5 H s + 60 -0.939012 6 H s 48 -0.905901 4 C s + 30 -0.813009 3 C s 47 -0.654286 4 C pz + 57 0.650845 5 H s 59 0.650845 6 H s + + Vector 33 Occ=0.000000D+00 E= 1.327157D+00 Symmetry=a1 + MO Center= -2.0D-16, -9.6D-15, 3.5D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 4.006645 4 C s 34 -2.829916 3 C s + 44 -1.597698 4 C s 37 -0.918402 3 C pz + 30 0.882088 3 C s 51 -0.836921 4 C pz + 58 -0.632289 5 H s 60 -0.632289 6 H s + 9 -0.371076 1 O pz 23 -0.371076 2 O pz + + Vector 34 Occ=0.000000D+00 E= 1.332958D+00 Symmetry=a2 + MO Center= -7.3D-23, -3.5D-16, -7.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.775679 1 O px 21 -0.775679 2 O px + 3 -0.694640 1 O px 17 0.694640 2 O px + 38 0.066930 3 C d -2 10 -0.045997 1 O d -2 + 24 -0.045997 2 O d -2 52 -0.042317 4 C d -2 + + Vector 35 Occ=0.000000D+00 E= 1.408710D+00 Symmetry=b2 + MO Center= -2.9D-18, -1.7D-15, -3.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.259477 3 C py 8 -0.667391 1 O py + 22 -0.667391 2 O py 4 0.487939 1 O py + 18 0.487939 2 O py 50 -0.479972 4 C py + 9 0.472618 1 O pz 23 -0.472618 2 O pz + 6 0.446728 1 O s 20 -0.446728 2 O s + + Vector 36 Occ=0.000000D+00 E= 1.414594D+00 Symmetry=b1 + MO Center= 1.0D-17, 3.9D-16, -7.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.985455 1 O px 21 0.985455 2 O px + 35 -0.982300 3 C px 3 -0.686126 1 O px + 17 -0.686126 2 O px 49 0.256862 4 C px + 31 0.234350 3 C px 55 -0.054632 4 C d 1 + 13 0.044769 1 O d 1 27 0.044769 2 O d 1 + + Vector 37 Occ=0.000000D+00 E= 1.443817D+00 Symmetry=a1 + MO Center= -6.6D-16, 2.8D-15, 4.1D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 4.761408 4 C s 34 -3.736476 3 C s + 37 -3.006148 3 C pz 51 -1.142260 4 C pz + 9 1.017113 1 O pz 23 1.017113 2 O pz + 44 -0.991267 4 C s 30 0.836878 3 C s + 58 -0.548900 5 H s 60 -0.548900 6 H s + + Vector 38 Occ=0.000000D+00 E= 1.499156D+00 Symmetry=b2 + MO Center= 6.2D-18, -1.2D-14, 6.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.713584 4 C py 36 -1.224153 3 C py + 5 -0.562905 1 O pz 19 0.562905 2 O pz + 57 0.562493 5 H s 59 -0.562493 6 H s + 9 0.556727 1 O pz 23 -0.556727 2 O pz + 6 -0.470751 1 O s 20 0.470751 2 O s + + Vector 39 Occ=0.000000D+00 E= 1.740298D+00 Symmetry=b1 + MO Center= -1.9D-17, 7.3D-14, 2.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.605447 3 C d 1 55 -0.475337 4 C d 1 + 10 0.263856 1 O d -2 24 -0.263856 2 O d -2 + 35 0.213741 3 C px 7 -0.158236 1 O px + 21 -0.158236 2 O px 45 0.155914 4 C px + 49 -0.069386 4 C px 31 -0.063620 3 C px + + Vector 40 Occ=0.000000D+00 E= 1.791785D+00 Symmetry=a2 + MO Center= -1.2D-21, -1.9D-14, -2.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.605390 3 C d -2 13 0.283354 1 O d 1 + 27 -0.283354 2 O d 1 10 -0.255702 1 O d -2 + 24 -0.255702 2 O d -2 52 0.256817 4 C d -2 + 3 0.091288 1 O px 17 -0.091288 2 O px + 7 0.082414 1 O px 21 -0.082414 2 O px + + Vector 41 Occ=0.000000D+00 E= 1.951172D+00 Symmetry=a1 + MO Center= -2.5D-18, 2.9D-14, -5.2D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 2.888053 3 C pz 6 2.433705 1 O s + 20 2.433705 2 O s 48 -1.922751 4 C s + 2 -1.108940 1 O s 16 -1.108940 2 O s + 51 1.110163 4 C pz 8 0.979901 1 O py + 22 -0.979901 2 O py 34 -0.532869 3 C s + + Vector 42 Occ=0.000000D+00 E= 2.096409D+00 Symmetry=a2 + MO Center= 3.7D-23, 6.9D-15, 1.2D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.956768 4 C d -2 10 0.138444 1 O d -2 + 24 0.138444 2 O d -2 13 -0.118835 1 O d 1 + 27 0.118835 2 O d 1 38 -0.083486 3 C d -2 + 3 -0.063402 1 O px 17 0.063402 2 O px + 7 0.053145 1 O px 21 -0.053145 2 O px + + Vector 43 Occ=0.000000D+00 E= 2.179478D+00 Symmetry=a1 + MO Center= -4.0D-17, 9.9D-13, -2.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 2.761058 3 C s 48 -1.440246 4 C s + 6 -0.945002 1 O s 20 -0.945002 2 O s + 37 0.896278 3 C pz 30 -0.581681 3 C s + 2 0.457442 1 O s 16 0.457442 2 O s + 14 -0.428971 1 O d 2 28 -0.428971 2 O d 2 + + Vector 44 Occ=0.000000D+00 E= 2.183029D+00 Symmetry=b2 + MO Center= -8.7D-18, -8.4D-13, -4.9D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.841080 3 C py 6 1.671467 1 O s + 20 -1.671467 2 O s 2 -0.482092 1 O s + 16 0.482092 2 O s 12 0.470360 1 O d 0 + 26 -0.470360 2 O d 0 39 -0.444853 3 C d -1 + 9 0.437249 1 O pz 23 -0.437249 2 O pz + + Vector 45 Occ=0.000000D+00 E= 2.208727D+00 Symmetry=b1 + MO Center= -2.2D-17, 1.2D-12, -4.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.612924 1 O d 1 27 0.612924 2 O d 1 + 55 0.374612 4 C d 1 10 0.239407 1 O d -2 + 24 -0.239407 2 O d -2 49 0.145940 4 C px + 35 -0.096354 3 C px 45 -0.069772 4 C px + 3 0.026632 1 O px 17 0.026632 2 O px + + Vector 46 Occ=0.000000D+00 E= 2.236759D+00 Symmetry=a2 + MO Center= 1.1D-21, -1.2D-12, -7.3D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.515202 1 O d 1 27 -0.515202 2 O d 1 + 10 0.485616 1 O d -2 24 0.485616 2 O d -2 + 7 0.056282 1 O px 21 -0.056282 2 O px + 3 -0.048383 1 O px 17 0.048383 2 O px + + Vector 47 Occ=0.000000D+00 E= 2.260223D+00 Symmetry=a1 + MO Center= 3.1D-17, 6.7D-13, -2.5D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.871977 3 C pz 6 1.448832 1 O s + 20 1.448832 2 O s 34 -1.254027 3 C s + 48 -0.834034 4 C s 8 0.557675 1 O py + 22 -0.557675 2 O py 42 0.541453 3 C d 2 + 12 -0.417063 1 O d 0 26 -0.417063 2 O d 0 + + Vector 48 Occ=0.000000D+00 E= 2.271803D+00 Symmetry=b2 + MO Center= 1.5D-17, -7.2D-13, -4.8D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.541762 3 C py 6 3.011122 1 O s + 20 -3.011122 2 O s 50 -1.918383 4 C py + 2 -1.047650 1 O s 16 1.047650 2 O s + 8 0.663820 1 O py 22 0.663820 2 O py + 58 -0.660803 5 H s 60 0.660803 6 H s + + Vector 49 Occ=0.000000D+00 E= 2.422289D+00 Symmetry=b2 + MO Center= 2.9D-18, -6.4D-15, -5.0D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.083689 3 C py 6 0.587256 1 O s + 20 -0.587256 2 O s 14 0.436309 1 O d 2 + 28 -0.436309 2 O d 2 39 -0.411342 3 C d -1 + 11 0.386962 1 O d -1 25 0.386962 2 O d -1 + 50 -0.354152 4 C py 4 0.341724 1 O py + + Vector 50 Occ=0.000000D+00 E= 2.465724D+00 Symmetry=a1 + MO Center= -4.2D-17, -7.8D-14, 5.0D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.061335 4 C s 56 -0.678752 4 C d 2 + 44 -0.469692 4 C s 57 -0.351067 5 H s + 59 -0.351067 6 H s 42 -0.345623 3 C d 2 + 12 -0.323234 1 O d 0 26 -0.323234 2 O d 0 + 54 0.310658 4 C d 0 51 -0.296340 4 C pz + + Vector 51 Occ=0.000000D+00 E= 2.517884D+00 Symmetry=b1 + MO Center= 7.5D-18, -1.8D-14, 1.5D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.710203 4 C d 1 35 -0.585500 3 C px + 10 0.438960 1 O d -2 24 -0.438960 2 O d -2 + 13 -0.370660 1 O d 1 27 -0.370660 2 O d 1 + 7 0.336577 1 O px 21 0.336577 2 O px + 31 -0.295857 3 C px 49 0.283058 4 C px + + Vector 52 Occ=0.000000D+00 E= 2.551801D+00 Symmetry=b2 + MO Center= -1.4D-18, 3.1D-15, 6.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817554 3 C py 6 1.366271 1 O s + 20 -1.366271 2 O s 50 -1.200981 4 C py + 53 -0.765008 4 C d -1 57 -0.640707 5 H s + 59 0.640707 6 H s 2 -0.493972 1 O s + 16 0.493972 2 O s 9 0.449739 1 O pz + + Vector 53 Occ=0.000000D+00 E= 2.644171D+00 Symmetry=a1 + MO Center= -1.1D-17, -2.9D-14, 7.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.682922 4 C d 2 54 0.595378 4 C d 0 + 51 -0.549986 4 C pz 37 -0.448570 3 C pz + 33 -0.436150 3 C pz 42 -0.406186 3 C d 2 + 57 0.392998 5 H s 59 0.392998 6 H s + 30 -0.371819 3 C s 6 -0.280157 1 O s + + Vector 54 Occ=0.000000D+00 E= 2.907071D+00 Symmetry=a1 + MO Center= -2.8D-19, -2.3D-15, 4.8D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 2.942934 4 C s 34 -2.415989 3 C s + 37 -1.961747 3 C pz 51 -1.344644 4 C pz + 54 0.857676 4 C d 0 42 0.598007 3 C d 2 + 33 -0.570329 3 C pz 40 -0.431594 3 C d 0 + 6 -0.416496 1 O s 20 -0.416496 2 O s + + Vector 55 Occ=0.000000D+00 E= 2.973794D+00 Symmetry=b1 + MO Center= 1.8D-17, -3.6D-14, -7.6D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.942942 3 C d 1 10 -0.540720 1 O d -2 + 24 0.540720 2 O d -2 55 0.530305 4 C d 1 + 7 -0.225175 1 O px 21 -0.225175 2 O px + 35 0.176951 3 C px 31 0.136567 3 C px + 45 0.099865 4 C px 13 0.074644 1 O d 1 + + Vector 56 Occ=0.000000D+00 E= 3.067119D+00 Symmetry=a2 + MO Center= -4.8D-23, 1.3D-14, -3.6D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.012367 3 C d -2 10 0.519859 1 O d -2 + 24 0.519859 2 O d -2 13 -0.439066 1 O d 1 + 27 0.439066 2 O d 1 7 0.237826 1 O px + 21 -0.237826 2 O px 52 -0.143556 4 C d -2 + + Vector 57 Occ=0.000000D+00 E= 3.238877D+00 Symmetry=b2 + MO Center= 3.5D-20, 2.4D-13, -3.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.322913 1 O s 20 -2.322913 2 O s + 36 1.872277 3 C py 32 1.034499 3 C py + 2 -0.872471 1 O s 8 0.868815 1 O py + 16 0.872471 2 O s 22 0.868815 2 O py + 9 0.813496 1 O pz 23 -0.813496 2 O pz + + Vector 58 Occ=0.000000D+00 E= 3.318202D+00 Symmetry=a1 + MO Center= 9.1D-19, -3.5D-13, -5.6D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -2.363003 3 C s 6 2.167684 1 O s + 20 2.167684 2 O s 30 -1.437191 3 C s + 8 1.145561 1 O py 22 -1.145561 2 O py + 37 0.889669 3 C pz 14 -0.658312 1 O d 2 + 28 -0.658312 2 O d 2 2 -0.630765 1 O s + + Vector 59 Occ=0.000000D+00 E= 3.503200D+00 Symmetry=b2 + MO Center= -4.3D-21, 8.9D-14, -2.1D-02, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.390850 1 O s 20 -1.390850 2 O s + 39 -1.249541 3 C d -1 36 0.968468 3 C py + 32 0.912204 3 C py 8 0.709109 1 O py + 22 0.709109 2 O py 53 -0.612041 4 C d -1 + 14 -0.542604 1 O d 2 28 0.542604 2 O d 2 + + Vector 60 Occ=0.000000D+00 E= 3.564443D+00 Symmetry=a1 + MO Center= 4.1D-20, 4.3D-15, -2.4D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.112029 3 C d 0 42 0.706564 3 C d 2 + 11 0.581204 1 O d -1 25 -0.581204 2 O d -1 + 37 -0.571230 3 C pz 54 -0.512092 4 C d 0 + 33 0.471500 3 C pz 48 0.442410 4 C s + 9 0.425917 1 O pz 23 0.425917 2 O pz + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.12640591 + + moments of inertia (a.u.) + ------------------ + 308.811561174372 0.000000000000 0.000000000000 + 0.000000000000 161.332980492070 0.000000000000 + 0.000000000000 0.000000000000 147.478580682302 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -2.000000 -16.000000 -16.000000 30.000000 + + 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 0.633844 0.370953 0.370953 -0.108062 + + 2 2 0 0 -21.024470 -10.512235 -10.512235 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 -28.504553 -52.651211 -52.651211 76.797869 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -28.271678 -61.110096 -61.110096 93.948514 + + + Parallel integral file used 13 records with 0 large values + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : -2 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 60 + number of shells: 28 + Convergence on energy requested: 1.00D-06 + 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-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + new potential + + + + charge = -2.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 o 0.000000 -2.101752 -1.357961 0.000000 -0.000937 -0.000718 + 2 o 0.000000 2.101752 -1.357961 0.000000 0.000937 -0.000718 + 3 c 0.000000 0.000000 -0.128387 0.000000 0.000000 0.002314 + 4 c 0.000000 0.000000 2.533911 0.000000 0.000000 -0.001063 + 5 h 0.000000 -1.749297 3.593082 0.000000 -0.000201 0.000092 + 6 h 0.000000 1.749297 3.593082 0.000000 0.000201 0.000092 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.04 | 0.17 | + ---------------------------------------- + | WALL | 0.04 | 0.17 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -226.75754979 -3.0D-04 0.00117 0.00049 0.01229 0.02601 7.5 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.28855 0.00117 + 2 Stretch 2 3 1.28855 0.00117 + 3 Stretch 3 4 1.40883 -0.00088 + 4 Stretch 4 5 1.08215 0.00022 + 5 Stretch 4 6 1.08215 0.00022 + 6 Bend 1 3 2 119.34276 -0.00013 + 7 Bend 1 3 4 120.32862 0.00006 + 8 Bend 2 3 4 120.32862 0.00006 + 9 Bend 3 4 5 121.19425 -0.00001 + 10 Bend 3 4 6 121.19425 -0.00001 + 11 Bend 5 4 6 117.61150 0.00002 + 12 Torsion 1 3 4 5 0.00000 0.00000 + 13 Torsion 1 3 4 6 180.00000 0.00000 + 14 Torsion 2 3 4 5 180.00000 0.00000 + 15 Torsion 2 3 4 6 0.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + new potential + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + van der Waals surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.09947979 -1.35831221 1.720 + 2 0.00000000 2.09947979 -1.35831221 1.720 + 3 0.00000000 0.00000000 -0.13048609 2.000 + 4 0.00000000 0.00000000 2.53472161 2.000 + 5 0.00000000 -1.74860394 3.59407818 1.300 + 6 0.00000000 1.74860394 3.59407818 1.300 + number of segments per atom = 320 + number of points per atom = 320 + atom ( nspa, nppa ) + ---------------------- + 1 ( 197, 0 ) 0 + 2 ( 197, 0 ) 0 + 3 ( 96, 0 ) 0 + 4 ( 184, 0 ) 0 + 5 ( 120, 0 ) 0 + 6 ( 120, 0 ) 0 + number of -cosmo- surface points = 914 + molecular surface = 88.056 angstrom**2 + molecular volume = 68.508 angstrom**3 + G(cav/disp) = 1.300 kcal/mol + -lineq- algorithm = 0 + -bem- low level = 3 + -bem- from -icosahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : -2 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 60 + number of shells: 28 + Convergence on energy requested: 1.00D-06 + 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-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +new potential + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Time after variat. SCF: 7.6 + Time prior to 1st pass: 7.6 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871348 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.512D+04 #integrals = 4.825D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.68 25680056 + Stack Space remaining (MW): 26.21 26213924 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + COSMO solvation phase + d= 0,ls=0.0,diis 1 -226.7575495163 -3.32D+02 8.36D-05 2.34D-05 7.8 + d= 0,ls=0.0,diis 2 -226.7575534982 -3.98D-06 3.01D-05 2.11D-06 8.0 + d= 0,ls=0.0,diis 3 -226.7575539022 -4.04D-07 1.16D-05 6.51D-07 8.2 + d= 0,ls=0.0,diis 4 -226.7575539805 -7.83D-08 5.96D-06 3.49D-08 8.4 + + + Total DFT energy = -226.757553980528 + One electron energy = -548.295679817736 + Coulomb energy = 232.006719475332 + Exchange-Corr. energy = -28.164350090411 + Nuclear repulsion energy = 104.770554967956 + + COSMO energy = 12.925201484332 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.9s + + + COSMO solvation results + ----------------------- + + skipped: no gas phase energy + sol phase energy = -226.757553980528 + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 8.0 8.0 + a2 1.0 1.0 + b1 2.0 2.0 + b2 5.0 5.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-2.040554D+01 Symmetry=b2 + MO Center= 1.7D-33, -9.5D-11, -7.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.704196 1 O s 15 -0.704196 2 O s + + Vector 2 Occ=2.000000D+00 E=-2.040547D+01 Symmetry=a1 + MO Center= -6.4D-38, 9.5D-11, -7.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.704177 1 O s 15 0.704177 2 O s + + Vector 3 Occ=2.000000D+00 E=-1.124529D+01 Symmetry=a1 + MO Center= -1.9D-18, 4.7D-18, -6.9D-02, r^2= 2.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.996228 3 C s + + Vector 4 Occ=2.000000D+00 E=-1.109176D+01 Symmetry=a1 + MO Center= 7.0D-19, 3.3D-18, 1.3D+00, r^2= 2.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.996075 4 C s + + Vector 5 Occ=2.000000D+00 E=-1.275626D+00 Symmetry=a1 + MO Center= 5.2D-16, 4.5D-15, -5.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.297182 1 O s 20 0.297182 2 O s + 2 0.284596 1 O s 16 0.284596 2 O s + 30 0.238960 3 C s 1 -0.133555 1 O s + 15 -0.133555 2 O s 29 -0.126586 3 C s + 33 -0.091440 3 C pz 4 0.080492 1 O py + + Vector 6 Occ=2.000000D+00 E=-1.164325D+00 Symmetry=b2 + MO Center= -4.8D-19, -5.0D-15, -5.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.366829 1 O s 20 -0.366829 2 O s + 2 0.326565 1 O s 16 -0.326565 2 O s + 32 -0.224404 3 C py 1 -0.153493 1 O s + 15 0.153493 2 O s 4 0.047613 1 O py + 18 0.047613 2 O py 5 0.042961 1 O pz + + Vector 7 Occ=2.000000D+00 E=-8.642408D-01 Symmetry=a1 + MO Center= -4.0D-16, -1.9D-15, 9.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323110 4 C s 48 0.317682 4 C s + 33 0.216585 3 C pz 43 -0.179430 4 C s + 30 0.160777 3 C s 6 -0.132798 1 O s + 20 -0.132798 2 O s 57 0.116027 5 H s + 59 0.116027 6 H s 34 0.100057 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.269534D-01 Symmetry=a1 + MO Center= -6.5D-16, 3.3D-15, 2.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.272109 3 C s 47 -0.220186 4 C pz + 6 -0.210836 1 O s 20 -0.210836 2 O s + 4 0.200908 1 O py 18 -0.200908 2 O py + 48 -0.161176 4 C s 34 0.157304 3 C s + 8 0.152925 1 O py 22 -0.152925 2 O py + + Vector 9 Occ=2.000000D+00 E=-5.360481D-01 Symmetry=a1 + MO Center= 2.4D-31, 2.1D-16, 1.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.330314 3 C pz 4 -0.265986 1 O py + 18 0.265986 2 O py 47 -0.258080 4 C pz + 8 -0.196760 1 O py 22 0.196760 2 O py + 51 -0.152906 4 C pz 6 0.115622 1 O s + 20 0.115622 2 O s 57 -0.107569 5 H s + + Vector 10 Occ=2.000000D+00 E=-5.336727D-01 Symmetry=b2 + MO Center= -8.9D-16, 3.8D-15, 6.9D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.284752 3 C py 46 0.237048 4 C py + 5 -0.226303 1 O pz 19 0.226303 2 O pz + 9 -0.174508 1 O pz 23 0.174508 2 O pz + 4 -0.170370 1 O py 18 -0.170370 2 O py + 50 0.153671 4 C py 6 0.146038 1 O s + + Vector 11 Occ=2.000000D+00 E=-4.869583D-01 Symmetry=b1 + MO Center= 6.5D-16, -4.2D-16, -4.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.324171 1 O px 17 0.324171 2 O px + 31 0.289310 3 C px 7 0.245875 1 O px + 21 0.245875 2 O px 35 0.174934 3 C px + 45 0.117748 4 C px 49 0.089403 4 C px + + Vector 12 Occ=2.000000D+00 E=-4.569512D-01 Symmetry=b2 + MO Center= 5.8D-16, -3.6D-15, 8.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.313019 4 C py 58 -0.244860 5 H s + 60 0.244860 6 H s 32 -0.217590 3 C py + 4 0.203105 1 O py 18 0.203105 2 O py + 57 -0.201015 5 H s 59 0.201015 6 H s + 8 0.160984 1 O py 22 0.160984 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.421719D-01 Symmetry=a1 + MO Center= 8.5D-17, 6.7D-15, -3.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.384479 1 O pz 19 0.384479 2 O pz + 9 0.338836 1 O pz 23 0.338836 2 O pz + 48 -0.270768 4 C s 47 0.230766 4 C pz + 33 -0.197311 3 C pz 51 0.139100 4 C pz + 58 0.113599 5 H s 60 0.113599 6 H s + + Vector 14 Occ=2.000000D+00 E=-3.353690D-01 Symmetry=a2 + MO Center= -1.5D-16, 7.8D-15, -7.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428579 1 O px 17 -0.428579 2 O px + 7 0.392038 1 O px 21 -0.392038 2 O px + 38 -0.041354 3 C d -2 + + Vector 15 Occ=2.000000D+00 E=-3.216283D-01 Symmetry=b2 + MO Center= 4.9D-16, -7.3D-15, -5.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.316949 1 O py 18 0.316949 2 O py + 5 -0.314756 1 O pz 19 0.314756 2 O pz + 8 0.287017 1 O py 22 0.287017 2 O py + 9 -0.259210 1 O pz 23 0.259210 2 O pz + 36 0.108392 3 C py 46 -0.080415 4 C py + + Vector 16 Occ=2.000000D+00 E=-2.135461D-01 Symmetry=b1 + MO Center= -5.4D-16, -7.5D-15, 9.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.555208 4 C px 45 0.441986 4 C px + 3 -0.188945 1 O px 7 -0.188466 1 O px + 17 -0.188945 2 O px 21 -0.188466 2 O px + 31 0.107346 3 C px 35 0.043793 3 C px + 41 -0.037307 3 C d 1 + + Vector 17 Occ=0.000000D+00 E= 3.347643D-01 Symmetry=a1 + MO Center= 6.4D-16, -1.3D-14, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.969021 4 C s 58 -1.560862 5 H s + 60 -1.560862 6 H s 51 0.953513 4 C pz + 37 0.240333 3 C pz 47 0.190153 4 C pz + 6 0.167364 1 O s 20 0.167364 2 O s + 43 -0.124028 4 C s 44 0.092758 4 C s + + Vector 18 Occ=0.000000D+00 E= 3.531692D-01 Symmetry=b1 + MO Center= -1.8D-15, 1.2D-15, 9.9D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.910817 3 C px 49 -0.588323 4 C px + 31 0.497097 3 C px 7 -0.406401 1 O px + 21 -0.406401 2 O px 3 -0.233692 1 O px + 17 -0.233692 2 O px 45 -0.166515 4 C px + 55 0.036139 4 C d 1 + + Vector 19 Occ=0.000000D+00 E= 3.796092D-01 Symmetry=b2 + MO Center= -8.7D-18, 1.4D-14, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.901823 5 H s 60 -1.901823 6 H s + 50 1.891759 4 C py 36 -0.538202 3 C py + 46 0.328105 4 C py 6 -0.212375 1 O s + 20 0.212375 2 O s 5 0.068192 1 O pz + 19 -0.068192 2 O pz 32 0.063470 3 C py + + Vector 20 Occ=0.000000D+00 E= 5.376769D-01 Symmetry=a1 + MO Center= 3.2D-16, 4.6D-15, 9.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.471045 3 C s 51 2.308334 4 C pz + 48 -1.942443 4 C s 6 -0.890587 1 O s + 20 -0.890587 2 O s 37 0.819248 3 C pz + 8 -0.514498 1 O py 22 0.514498 2 O py + 9 -0.351093 1 O pz 23 -0.351093 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.488223D-01 Symmetry=a1 + MO Center= 4.0D-16, -1.4D-14, -4.5D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.043963 3 C pz 48 -2.526870 4 C s + 51 1.816093 4 C pz 6 1.352096 1 O s + 20 1.352096 2 O s 8 0.841082 1 O py + 22 -0.841082 2 O py 33 0.285102 3 C pz + 30 0.243987 3 C s 34 -0.230983 3 C s + + Vector 22 Occ=0.000000D+00 E= 6.069883D-01 Symmetry=b2 + MO Center= -4.6D-17, 6.5D-15, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.264784 3 C py 6 1.858667 1 O s + 20 -1.858667 2 O s 50 -1.334754 4 C py + 58 -0.815588 5 H s 60 0.815588 6 H s + 9 0.711652 1 O pz 23 -0.711652 2 O pz + 8 0.542203 1 O py 22 0.542203 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.519324D-01 Symmetry=b1 + MO Center= -1.5D-15, -6.0D-17, 5.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.913284 3 C px 31 -0.759937 3 C px + 45 -0.721754 4 C px 49 0.460710 4 C px + 3 -0.109843 1 O px 17 -0.109843 2 O px + 7 -0.103028 1 O px 21 -0.103028 2 O px + 10 -0.039152 1 O d -2 24 0.039152 2 O d -2 + + Vector 24 Occ=0.000000D+00 E= 9.221013D-01 Symmetry=a1 + MO Center= 1.3D-16, 2.9D-14, 4.4D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -1.393917 4 C s 37 1.318165 3 C pz + 30 0.858115 3 C s 34 -0.566480 3 C s + 33 -0.487806 3 C pz 6 0.439560 1 O s + 20 0.439560 2 O s 51 -0.417063 4 C pz + 47 0.398358 4 C pz 57 0.308446 5 H s + + Vector 25 Occ=0.000000D+00 E= 9.354926D-01 Symmetry=a1 + MO Center= 2.1D-16, -1.7D-17, 7.8D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.676718 3 C pz 34 0.839253 3 C s + 51 0.789625 4 C pz 33 -0.716260 3 C pz + 44 -0.662752 4 C s 57 -0.436888 5 H s + 59 -0.436888 6 H s 30 -0.433506 3 C s + 6 0.292661 1 O s 20 0.292661 2 O s + + Vector 26 Occ=0.000000D+00 E= 9.366613D-01 Symmetry=b1 + MO Center= 7.4D-16, 1.4D-17, 8.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.210967 3 C px 49 -1.174575 4 C px + 45 0.849796 4 C px 31 -0.714606 3 C px + 7 -0.130033 1 O px 21 -0.130033 2 O px + 3 -0.070787 1 O px 17 -0.070787 2 O px + 41 -0.055251 3 C d 1 10 -0.039581 1 O d -2 + + Vector 27 Occ=0.000000D+00 E= 9.743439D-01 Symmetry=b2 + MO Center= 5.2D-17, -2.6D-14, -4.2D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.036633 3 C py 36 -0.747472 3 C py + 50 -0.642396 4 C py 58 -0.438089 5 H s + 60 0.438089 6 H s 46 0.227524 4 C py + 6 -0.217919 1 O s 20 0.217919 2 O s + 8 0.209092 1 O py 22 0.209092 2 O py + + Vector 28 Occ=0.000000D+00 E= 9.896109D-01 Symmetry=a1 + MO Center= 1.1D-15, 4.5D-15, 3.0D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.963516 3 C pz 47 0.778014 4 C pz + 34 0.766524 3 C s 30 -0.678101 3 C s + 44 -0.560175 4 C s 48 -0.445353 4 C s + 33 0.403924 3 C pz 8 0.255022 1 O py + 22 -0.255022 2 O py 51 -0.249357 4 C pz + + Vector 29 Occ=0.000000D+00 E= 1.116990D+00 Symmetry=b2 + MO Center= 5.2D-17, 3.8D-16, 1.2D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 2.759283 3 C py 50 -2.770449 4 C py + 6 1.273889 1 O s 20 -1.273889 2 O s + 58 -0.949046 5 H s 60 0.949046 6 H s + 46 0.656197 4 C py 9 0.644294 1 O pz + 23 -0.644294 2 O pz 8 0.575756 1 O py + + Vector 30 Occ=0.000000D+00 E= 1.231864D+00 Symmetry=b2 + MO Center= 7.8D-18, 4.9D-14, 9.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.170913 4 C py 58 1.465136 5 H s + 60 -1.465136 6 H s 46 -0.991686 4 C py + 36 -0.769643 3 C py 8 0.432366 1 O py + 22 0.432366 2 O py 57 -0.385297 5 H s + 59 0.385297 6 H s 32 0.306619 3 C py + + Vector 31 Occ=0.000000D+00 E= 1.247146D+00 Symmetry=a1 + MO Center= 1.5D-16, -3.0D-14, -6.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.127236 3 C s 48 -1.076875 4 C s + 8 -0.890264 1 O py 22 0.890264 2 O py + 4 0.588164 1 O py 18 -0.588164 2 O py + 44 0.497278 4 C s 9 -0.383544 1 O pz + 23 -0.383544 2 O pz 30 0.357066 3 C s + + Vector 32 Occ=0.000000D+00 E= 1.285722D+00 Symmetry=a1 + MO Center= -1.4D-16, -8.7D-15, 1.3D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 3.167581 3 C s 51 1.751651 4 C pz + 37 1.321244 3 C pz 48 -0.943527 4 C s + 58 -0.932516 5 H s 60 -0.932516 6 H s + 30 -0.823209 3 C s 47 -0.652356 4 C pz + 57 0.650593 5 H s 59 0.650593 6 H s + + Vector 33 Occ=0.000000D+00 E= 1.326859D+00 Symmetry=a1 + MO Center= 2.8D-16, 2.0D-15, 3.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 3.999609 4 C s 34 -2.797374 3 C s + 44 -1.603828 4 C s 37 -0.904402 3 C pz + 30 0.873414 3 C s 51 -0.816389 4 C pz + 58 -0.644135 5 H s 60 -0.644135 6 H s + 9 -0.370781 1 O pz 23 -0.370781 2 O pz + + Vector 34 Occ=0.000000D+00 E= 1.332865D+00 Symmetry=a2 + MO Center= 1.6D-21, -1.1D-14, -7.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.776122 1 O px 21 -0.776122 2 O px + 3 -0.694433 1 O px 17 0.694433 2 O px + 38 0.068012 3 C d -2 10 -0.046230 1 O d -2 + 24 -0.046230 2 O d -2 52 -0.042153 4 C d -2 + + Vector 35 Occ=0.000000D+00 E= 1.408349D+00 Symmetry=b2 + MO Center= 4.1D-17, -4.2D-15, -3.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.258819 3 C py 8 -0.667789 1 O py + 22 -0.667789 2 O py 4 0.486969 1 O py + 18 0.486969 2 O py 50 -0.476598 4 C py + 9 0.471693 1 O pz 23 -0.471693 2 O pz + 6 0.445481 1 O s 20 -0.445481 2 O s + + Vector 36 Occ=0.000000D+00 E= 1.414646D+00 Symmetry=b1 + MO Center= -4.5D-15, 1.3D-14, -7.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.986155 1 O px 21 0.986155 2 O px + 35 -0.983603 3 C px 3 -0.686178 1 O px + 17 -0.686178 2 O px 49 0.256907 4 C px + 31 0.234386 3 C px 55 -0.054751 4 C d 1 + 13 0.044839 1 O d 1 27 0.044839 2 O d 1 + + Vector 37 Occ=0.000000D+00 E= 1.443774D+00 Symmetry=a1 + MO Center= 4.1D-15, 3.0D-15, 4.0D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 4.748797 4 C s 34 -3.722748 3 C s + 37 -3.003331 3 C pz 51 -1.136284 4 C pz + 9 1.018383 1 O pz 23 1.018383 2 O pz + 44 -0.989574 4 C s 30 0.834612 3 C s + 58 -0.549381 5 H s 60 -0.549381 6 H s + + Vector 38 Occ=0.000000D+00 E= 1.498957D+00 Symmetry=b2 + MO Center= -6.9D-17, -3.8D-15, 6.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.707049 4 C py 36 -1.216840 3 C py + 5 -0.563671 1 O pz 19 0.563671 2 O pz + 57 0.561519 5 H s 59 -0.561519 6 H s + 9 0.558343 1 O pz 23 -0.558343 2 O pz + 6 -0.468538 1 O s 20 0.468538 2 O s + + Vector 39 Occ=0.000000D+00 E= 1.740295D+00 Symmetry=b1 + MO Center= -5.0D-17, 6.8D-14, 2.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.605655 3 C d 1 55 -0.475073 4 C d 1 + 10 0.263930 1 O d -2 24 -0.263930 2 O d -2 + 35 0.215657 3 C px 7 -0.159025 1 O px + 21 -0.159025 2 O px 45 0.155015 4 C px + 49 -0.069228 4 C px 31 -0.064893 3 C px + + Vector 40 Occ=0.000000D+00 E= 1.792364D+00 Symmetry=a2 + MO Center= 3.3D-21, -1.4D-14, -2.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.604967 3 C d -2 13 0.283851 1 O d 1 + 27 -0.283851 2 O d 1 10 -0.255383 1 O d -2 + 24 -0.255383 2 O d -2 52 0.256205 4 C d -2 + 3 0.092589 1 O px 17 -0.092589 2 O px + 7 0.081438 1 O px 21 -0.081438 2 O px + + Vector 41 Occ=0.000000D+00 E= 1.950981D+00 Symmetry=a1 + MO Center= 3.1D-17, 3.4D-15, -5.2D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 2.897214 3 C pz 6 2.437814 1 O s + 20 2.437814 2 O s 48 -1.926850 4 C s + 2 -1.108222 1 O s 16 -1.108222 2 O s + 51 1.110357 4 C pz 8 0.980547 1 O py + 22 -0.980547 2 O py 34 -0.534504 3 C s + + Vector 42 Occ=0.000000D+00 E= 2.096626D+00 Symmetry=a2 + MO Center= 2.6D-22, 6.8D-15, 1.2D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.957038 4 C d -2 10 0.137710 1 O d -2 + 24 0.137710 2 O d -2 13 -0.118715 1 O d 1 + 27 0.118715 2 O d 1 38 -0.083115 3 C d -2 + 3 -0.063467 1 O px 17 0.063467 2 O px + 7 0.053263 1 O px 21 -0.053263 2 O px + + Vector 43 Occ=0.000000D+00 E= 2.178604D+00 Symmetry=a1 + MO Center= 8.9D-17, 8.2D-13, -2.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 2.763900 3 C s 48 -1.426992 4 C s + 6 -0.960114 1 O s 20 -0.960114 2 O s + 37 0.879734 3 C pz 30 -0.579285 3 C s + 2 0.463220 1 O s 16 0.463220 2 O s + 14 -0.427616 1 O d 2 28 -0.427616 2 O d 2 + + Vector 44 Occ=0.000000D+00 E= 2.183181D+00 Symmetry=b2 + MO Center= -2.8D-17, -6.5D-13, -4.9D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.831516 3 C py 6 1.665226 1 O s + 20 -1.665226 2 O s 2 -0.479064 1 O s + 16 0.479064 2 O s 12 0.471472 1 O d 0 + 26 -0.471472 2 O d 0 39 -0.443649 3 C d -1 + 9 0.435488 1 O pz 23 -0.435488 2 O pz + + Vector 45 Occ=0.000000D+00 E= 2.208404D+00 Symmetry=b1 + MO Center= -2.9D-17, 1.2D-12, -4.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.612433 1 O d 1 27 0.612433 2 O d 1 + 55 0.376536 4 C d 1 10 0.239150 1 O d -2 + 24 -0.239150 2 O d -2 49 0.146236 4 C px + 35 -0.097116 3 C px 45 -0.069923 4 C px + 3 0.026656 1 O px 17 0.026656 2 O px + + Vector 46 Occ=0.000000D+00 E= 2.236785D+00 Symmetry=a2 + MO Center= -4.6D-23, -1.2D-12, -7.3D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.514826 1 O d 1 27 -0.514826 2 O d 1 + 10 0.486034 1 O d -2 24 0.486034 2 O d -2 + 7 0.056651 1 O px 21 -0.056651 2 O px + 3 -0.048736 1 O px 17 0.048736 2 O px + + Vector 47 Occ=0.000000D+00 E= 2.260699D+00 Symmetry=a1 + MO Center= 1.7D-17, 9.7D-13, -2.5D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.864476 3 C pz 6 1.445393 1 O s + 20 1.445393 2 O s 34 -1.258191 3 C s + 48 -0.825557 4 C s 8 0.555736 1 O py + 22 -0.555736 2 O py 42 0.539611 3 C d 2 + 12 -0.418826 1 O d 0 26 -0.418826 2 O d 0 + + Vector 48 Occ=0.000000D+00 E= 2.272476D+00 Symmetry=b2 + MO Center= 4.5D-18, -1.0D-12, -4.8D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.556365 3 C py 6 3.025889 1 O s + 20 -3.025889 2 O s 50 -1.919137 4 C py + 2 -1.049685 1 O s 16 1.049685 2 O s + 8 0.663681 1 O py 22 0.663681 2 O py + 58 -0.661663 5 H s 60 0.661663 6 H s + + Vector 49 Occ=0.000000D+00 E= 2.424018D+00 Symmetry=b2 + MO Center= -3.0D-17, -4.6D-15, -5.0D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.070491 3 C py 6 0.576811 1 O s + 20 -0.576811 2 O s 14 0.435306 1 O d 2 + 28 -0.435306 2 O d 2 39 -0.409866 3 C d -1 + 11 0.388711 1 O d -1 25 0.388711 2 O d -1 + 50 -0.345517 4 C py 4 0.342750 1 O py + + Vector 50 Occ=0.000000D+00 E= 2.466182D+00 Symmetry=a1 + MO Center= -2.1D-17, -7.7D-14, 5.0D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.069833 4 C s 56 -0.680109 4 C d 2 + 44 -0.468597 4 C s 57 -0.351995 5 H s + 59 -0.351995 6 H s 42 -0.346475 3 C d 2 + 12 -0.321146 1 O d 0 26 -0.321146 2 O d 0 + 54 0.311499 4 C d 0 51 -0.298069 4 C pz + + Vector 51 Occ=0.000000D+00 E= 2.518089D+00 Symmetry=b1 + MO Center= -3.7D-20, -1.6D-14, 1.5D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.710596 4 C d 1 35 -0.585077 3 C px + 10 0.437597 1 O d -2 24 -0.437597 2 O d -2 + 13 -0.371450 1 O d 1 27 -0.371450 2 O d 1 + 7 0.336776 1 O px 21 0.336776 2 O px + 31 -0.296437 3 C px 49 0.282555 4 C px + + Vector 52 Occ=0.000000D+00 E= 2.552827D+00 Symmetry=b2 + MO Center= -3.8D-18, 6.5D-15, 6.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.811520 3 C py 6 1.363213 1 O s + 20 -1.363213 2 O s 50 -1.197630 4 C py + 53 -0.767112 4 C d -1 57 -0.641507 5 H s + 59 0.641507 6 H s 2 -0.493522 1 O s + 16 0.493522 2 O s 9 0.448508 1 O pz + + Vector 53 Occ=0.000000D+00 E= 2.643925D+00 Symmetry=a1 + MO Center= -1.5D-17, -3.0D-14, 7.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.682454 4 C d 2 54 0.596030 4 C d 0 + 51 -0.554453 4 C pz 37 -0.456921 3 C pz + 33 -0.437862 3 C pz 42 -0.405264 3 C d 2 + 57 0.392577 5 H s 59 0.392577 6 H s + 30 -0.366378 3 C s 6 -0.280208 1 O s + + Vector 54 Occ=0.000000D+00 E= 2.907466D+00 Symmetry=a1 + MO Center= -7.5D-19, 2.9D-15, 4.8D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 2.933223 4 C s 34 -2.413999 3 C s + 37 -1.954935 3 C pz 51 -1.341041 4 C pz + 54 0.856878 4 C d 0 42 0.600985 3 C d 2 + 33 -0.566417 3 C pz 40 -0.433372 3 C d 0 + 6 -0.411045 1 O s 20 -0.411045 2 O s + + Vector 55 Occ=0.000000D+00 E= 2.974084D+00 Symmetry=b1 + MO Center= -1.6D-17, -1.8D-14, -7.9D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.942655 3 C d 1 10 -0.542572 1 O d -2 + 24 0.542572 2 O d -2 55 0.527648 4 C d 1 + 7 -0.226531 1 O px 21 -0.226531 2 O px + 35 0.179070 3 C px 31 0.139261 3 C px + 45 0.099116 4 C px 13 0.075041 1 O d 1 + + Vector 56 Occ=0.000000D+00 E= 3.068969D+00 Symmetry=a2 + MO Center= -1.7D-26, -7.1D-15, -3.6D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.014000 3 C d -2 10 0.520533 1 O d -2 + 24 0.520533 2 O d -2 13 -0.439713 1 O d 1 + 27 0.439713 2 O d 1 7 0.238376 1 O px + 21 -0.238376 2 O px 52 -0.142782 4 C d -2 + + Vector 57 Occ=0.000000D+00 E= 3.241189D+00 Symmetry=b2 + MO Center= 5.9D-19, 1.3D-13, -3.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.327143 1 O s 20 -2.327143 2 O s + 36 1.871058 3 C py 32 1.037172 3 C py + 2 -0.873417 1 O s 8 0.870630 1 O py + 16 0.873417 2 O s 22 0.870630 2 O py + 9 0.814339 1 O pz 23 -0.814339 2 O pz + + Vector 58 Occ=0.000000D+00 E= 3.319168D+00 Symmetry=a1 + MO Center= -7.3D-18, -2.5D-13, -5.6D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -2.358649 3 C s 6 2.170915 1 O s + 20 2.170915 2 O s 30 -1.446019 3 C s + 8 1.147043 1 O py 22 -1.147043 2 O py + 37 0.892557 3 C pz 14 -0.659475 1 O d 2 + 28 -0.659475 2 O d 2 2 -0.630098 1 O s + + Vector 59 Occ=0.000000D+00 E= 3.503471D+00 Symmetry=b2 + MO Center= -1.7D-20, 9.4D-14, -2.2D-02, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.389937 1 O s 20 -1.389937 2 O s + 39 -1.249698 3 C d -1 36 0.964254 3 C py + 32 0.915898 3 C py 8 0.709259 1 O py + 22 0.709259 2 O py 53 -0.611349 4 C d -1 + 14 -0.543258 1 O d 2 28 0.543258 2 O d 2 + + Vector 60 Occ=0.000000D+00 E= 3.566307D+00 Symmetry=a1 + MO Center= 8.5D-19, 4.2D-15, -2.4D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.112163 3 C d 0 42 0.709300 3 C d 2 + 11 0.582772 1 O d -1 25 -0.582772 2 O d -1 + 37 -0.574353 3 C pz 54 -0.509874 4 C d 0 + 33 0.468910 3 C pz 48 0.444834 4 C s + 9 0.427732 1 O pz 23 0.427732 2 O pz + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.12683171 + + moments of inertia (a.u.) + ------------------ + 308.595851976207 0.000000000000 0.000000000000 + 0.000000000000 161.427547930497 0.000000000000 + 0.000000000000 0.000000000000 147.168304045710 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -2.000000 -16.000000 -16.000000 30.000000 + + 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 0.624064 0.371745 0.371745 -0.119426 + + 2 2 0 0 -21.026508 -10.513254 -10.513254 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 -28.482468 -52.561373 -52.561373 76.640278 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -28.290085 -61.148058 -61.148058 94.006031 + + + Parallel integral file used 13 records with 0 large values + + Line search: + step= 1.00 grad=-9.6D-06 hess= 5.4D-06 energy= -226.757554 mode=accept + new step= 1.00 predicted energy= -226.757554 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 3 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 o 8.0000 0.00000000 -1.11099694 -0.71878792 + 2 o 8.0000 0.00000000 1.11099694 -0.71878792 + 3 c 6.0000 0.00000000 0.00000000 -0.06905027 + 4 c 6.0000 0.00000000 0.00000000 1.34131701 + 5 h 1.0000 0.00000000 -0.92532142 1.90190441 + 6 h 1.0000 0.00000000 0.92532142 1.90190441 + + Atomic Mass + ----------- + + o 15.994910 + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 104.7705549680 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -0.1194258528 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 4 + + Symmetry unique atoms + + 1 3 4 5 + + + NWChem DFT Module + ----------------- + + + new potential + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + van der Waals surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.09947979 -1.35831221 1.720 + 2 0.00000000 2.09947979 -1.35831221 1.720 + 3 0.00000000 0.00000000 -0.13048609 2.000 + 4 0.00000000 0.00000000 2.53472161 2.000 + 5 0.00000000 -1.74860394 3.59407818 1.300 + 6 0.00000000 1.74860394 3.59407818 1.300 + number of segments per atom = 320 + number of points per atom = 320 + atom ( nspa, nppa ) + ---------------------- + 1 ( 197, 0 ) 0 + 2 ( 197, 0 ) 0 + 3 ( 96, 0 ) 0 + 4 ( 184, 0 ) 0 + 5 ( 120, 0 ) 0 + 6 ( 120, 0 ) 0 + number of -cosmo- surface points = 914 + molecular surface = 88.056 angstrom**2 + molecular volume = 68.508 angstrom**3 + G(cav/disp) = 1.300 kcal/mol + -lineq- algorithm = 0 + -bem- low level = 3 + -bem- from -icosahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + + The DFT is already converged + + Total DFT energy = -226.757553980528 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : -2 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 60 + number of shells: 28 + Convergence on energy requested: 1.00D-06 + 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-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + new potential + + + + charge = -2.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 o 0.000000 -2.099480 -1.358312 0.000000 0.000533 -0.000035 + 2 o 0.000000 2.099480 -1.358312 -0.000000 -0.000533 -0.000035 + 3 c 0.000000 0.000000 -0.130486 0.000000 0.000000 0.000086 + 4 c 0.000000 0.000000 2.534722 0.000000 0.000000 -0.000081 + 5 h 0.000000 -1.748604 3.594078 0.000000 0.000024 0.000032 + 6 h 0.000000 1.748604 3.594078 0.000000 -0.000024 0.000032 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.04 | 0.17 | + ---------------------------------------- + | WALL | 0.04 | 0.17 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 3 -226.75755398 -4.2D-06 0.00044 0.00018 0.00102 0.00227 8.7 + ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.28704 -0.00044 + 2 Stretch 2 3 1.28704 -0.00044 + 3 Stretch 3 4 1.41037 -0.00002 + 4 Stretch 4 5 1.08189 -0.00000 + 5 Stretch 4 6 1.08189 -0.00000 + 6 Bend 1 3 2 119.35976 -0.00026 + 7 Bend 1 3 4 120.32012 0.00013 + 8 Bend 2 3 4 120.32012 0.00013 + 9 Bend 3 4 5 121.20873 0.00001 + 10 Bend 3 4 6 121.20873 0.00001 + 11 Bend 5 4 6 117.58253 -0.00003 + 12 Torsion 1 3 4 5 0.00000 -0.00000 + 13 Torsion 1 3 4 6 180.00000 -0.00000 + 14 Torsion 2 3 4 5 180.00000 -0.00000 + 15 Torsion 2 3 4 6 0.00000 -0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + new potential + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + van der Waals surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.10100327 -1.35736255 1.720 + 2 0.00000000 2.10100327 -1.35736255 1.720 + 3 0.00000000 0.00000000 -0.13099949 2.000 + 4 0.00000000 0.00000000 2.53441193 2.000 + 5 0.00000000 -1.74864646 3.59354007 1.300 + 6 0.00000000 1.74864646 3.59354007 1.300 + number of segments per atom = 320 + number of points per atom = 320 + atom ( nspa, nppa ) + ---------------------- + 1 ( 197, 0 ) 0 + 2 ( 197, 0 ) 0 + 3 ( 100, 0 ) 0 + 4 ( 184, 0 ) 0 + 5 ( 120, 0 ) 0 + 6 ( 120, 0 ) 0 + number of -cosmo- surface points = 918 + molecular surface = 88.061 angstrom**2 + molecular volume = 68.510 angstrom**3 + G(cav/disp) = 1.300 kcal/mol + -lineq- algorithm = 0 + -bem- low level = 3 + -bem- from -icosahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : -2 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 60 + number of shells: 28 + Convergence on energy requested: 1.00D-06 + 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-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +new potential + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Time after variat. SCF: 8.7 + Time prior to 1st pass: 8.7 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871348 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.512D+04 #integrals = 4.825D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.68 25679184 + Stack Space remaining (MW): 26.21 26213924 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + COSMO solvation phase + d= 0,ls=0.0,diis 1 -226.7575540128 -3.32D+02 3.11D-05 4.34D-06 9.0 + d= 0,ls=0.0,diis 2 -226.7575546314 -6.19D-07 1.20D-05 3.14D-07 9.2 + d= 0,ls=0.0,diis 3 -226.7575547249 -9.35D-08 3.55D-06 3.39D-08 9.4 + + + Total DFT energy = -226.757554724926 + One electron energy = -548.256847616454 + Coulomb energy = 231.986571267552 + Exchange-Corr. energy = -28.163769593188 + Nuclear repulsion energy = 104.752205447764 + + COSMO energy = 12.924285769401 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.7s + + + COSMO solvation results + ----------------------- + + skipped: no gas phase energy + sol phase energy = -226.757554724926 + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 8.0 8.0 + a2 1.0 1.0 + b1 2.0 2.0 + b2 5.0 5.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-2.040568D+01 Symmetry=b2 + MO Center= 1.2D-50, -2.1D-16, -7.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.704196 1 O s 15 -0.704196 2 O s + + Vector 2 Occ=2.000000D+00 E=-2.040562D+01 Symmetry=a1 + MO Center= 3.3D-36, -1.9D-16, -7.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.704177 1 O s 15 0.704177 2 O s + + Vector 3 Occ=2.000000D+00 E=-1.124536D+01 Symmetry=a1 + MO Center= -2.4D-18, 4.3D-17, -6.9D-02, r^2= 2.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.996229 3 C s + + Vector 4 Occ=2.000000D+00 E=-1.109172D+01 Symmetry=a1 + MO Center= 1.1D-17, -1.3D-18, 1.3D+00, r^2= 2.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.996075 4 C s + + Vector 5 Occ=2.000000D+00 E=-1.275421D+00 Symmetry=a1 + MO Center= -6.8D-16, 3.2D-15, -5.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.297303 1 O s 20 0.297303 2 O s + 2 0.284620 1 O s 16 0.284620 2 O s + 30 0.238912 3 C s 1 -0.133566 1 O s + 15 -0.133566 2 O s 29 -0.126556 3 C s + 33 -0.091225 3 C pz 4 0.080437 1 O py + + Vector 6 Occ=2.000000D+00 E=-1.164394D+00 Symmetry=b2 + MO Center= -3.2D-19, -3.2D-15, -5.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.366867 1 O s 20 -0.366867 2 O s + 2 0.326564 1 O s 16 -0.326564 2 O s + 32 -0.224314 3 C py 1 -0.153487 1 O s + 15 0.153487 2 O s 4 0.047644 1 O py + 18 0.047644 2 O py 5 0.042876 1 O pz + + Vector 7 Occ=2.000000D+00 E=-8.641639D-01 Symmetry=a1 + MO Center= 7.2D-32, -2.0D-16, 9.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323099 4 C s 48 0.317633 4 C s + 33 0.216500 3 C pz 43 -0.179420 4 C s + 30 0.160758 3 C s 6 -0.132955 1 O s + 20 -0.132955 2 O s 57 0.116048 5 H s + 59 0.116048 6 H s 34 0.100107 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.269796D-01 Symmetry=a1 + MO Center= -7.8D-16, 3.2D-15, 2.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.272158 3 C s 47 -0.220082 4 C pz + 6 -0.210920 1 O s 20 -0.210920 2 O s + 4 0.201063 1 O py 18 -0.201063 2 O py + 48 -0.161053 4 C s 34 0.157472 3 C s + 8 0.153003 1 O py 22 -0.153003 2 O py + + Vector 9 Occ=2.000000D+00 E=-5.359402D-01 Symmetry=a1 + MO Center= 4.7D-15, -4.4D-15, 1.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.330344 3 C pz 4 -0.265806 1 O py + 18 0.265806 2 O py 47 -0.258121 4 C pz + 8 -0.196619 1 O py 22 0.196619 2 O py + 51 -0.152819 4 C pz 6 0.115516 1 O s + 20 0.115516 2 O s 57 -0.107571 5 H s + + Vector 10 Occ=2.000000D+00 E=-5.336898D-01 Symmetry=b2 + MO Center= -7.5D-17, 9.1D-16, 6.9D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.284766 3 C py 46 0.236980 4 C py + 5 -0.226220 1 O pz 19 0.226220 2 O pz + 9 -0.174476 1 O pz 23 0.174476 2 O pz + 4 -0.170584 1 O py 18 -0.170584 2 O py + 50 0.153612 4 C py 6 0.145949 1 O s + + Vector 11 Occ=2.000000D+00 E=-4.868743D-01 Symmetry=b1 + MO Center= -2.6D-15, -3.5D-15, -4.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.324192 1 O px 17 0.324192 2 O px + 31 0.289252 3 C px 7 0.245917 1 O px + 21 0.245917 2 O px 35 0.174995 3 C px + 45 0.117754 4 C px 49 0.089417 4 C px + + Vector 12 Occ=2.000000D+00 E=-4.569711D-01 Symmetry=b2 + MO Center= 2.7D-16, 1.4D-15, 8.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.313023 4 C py 58 -0.244888 5 H s + 60 0.244888 6 H s 32 -0.217562 3 C py + 4 0.203322 1 O py 18 0.203322 2 O py + 57 -0.201016 5 H s 59 0.201016 6 H s + 8 0.161173 1 O py 22 0.161173 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.420666D-01 Symmetry=a1 + MO Center= -2.5D-16, 7.0D-15, -3.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.384561 1 O pz 19 0.384561 2 O pz + 9 0.338885 1 O pz 23 0.338885 2 O pz + 48 -0.270915 4 C s 47 0.230816 4 C pz + 33 -0.197386 3 C pz 51 0.139149 4 C pz + 58 0.113659 5 H s 60 0.113659 6 H s + + Vector 14 Occ=2.000000D+00 E=-3.354653D-01 Symmetry=a2 + MO Center= -3.0D-17, 1.4D-15, -7.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428558 1 O px 17 -0.428558 2 O px + 7 0.392001 1 O px 21 -0.392001 2 O px + 38 -0.041351 3 C d -2 + + Vector 15 Occ=2.000000D+00 E=-3.218208D-01 Symmetry=b2 + MO Center= -9.4D-17, -7.0D-15, -5.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.316487 1 O py 5 -0.315085 1 O pz + 18 0.316487 2 O py 19 0.315085 2 O pz + 8 0.286560 1 O py 22 0.286560 2 O py + 9 -0.259527 1 O pz 23 0.259527 2 O pz + 36 0.108092 3 C py 46 -0.080612 4 C py + + Vector 16 Occ=2.000000D+00 E=-2.135010D-01 Symmetry=b1 + MO Center= 2.4D-16, 1.3D-15, 9.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.555236 4 C px 45 0.441967 4 C px + 3 -0.188991 1 O px 7 -0.188487 1 O px + 17 -0.188991 2 O px 21 -0.188487 2 O px + 31 0.107386 3 C px 35 0.043748 3 C px + 41 -0.037287 3 C d 1 + + Vector 17 Occ=0.000000D+00 E= 3.348038D-01 Symmetry=a1 + MO Center= 1.6D-15, -1.2D-14, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.969555 4 C s 58 -1.560895 5 H s + 60 -1.560895 6 H s 51 0.953180 4 C pz + 37 0.239912 3 C pz 47 0.190196 4 C pz + 6 0.167278 1 O s 20 0.167278 2 O s + 43 -0.124023 4 C s 44 0.092694 4 C s + + Vector 18 Occ=0.000000D+00 E= 3.530076D-01 Symmetry=b1 + MO Center= 1.3D-15, 1.8D-15, 9.9D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.910456 3 C px 49 -0.588132 4 C px + 31 0.497077 3 C px 7 -0.406171 1 O px + 21 -0.406171 2 O px 3 -0.233701 1 O px + 17 -0.233701 2 O px 45 -0.166511 4 C px + 55 0.036113 4 C d 1 + + Vector 19 Occ=0.000000D+00 E= 3.796524D-01 Symmetry=b2 + MO Center= -5.3D-18, 1.4D-14, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.902263 5 H s 60 -1.902263 6 H s + 50 1.892325 4 C py 36 -0.538966 3 C py + 46 0.328127 4 C py 6 -0.212749 1 O s + 20 0.212749 2 O s 5 0.068101 1 O pz + 19 -0.068101 2 O pz 32 0.063440 3 C py + + Vector 20 Occ=0.000000D+00 E= 5.376157D-01 Symmetry=a1 + MO Center= -1.7D-15, -1.2D-14, 9.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.469363 3 C s 51 2.305081 4 C pz + 48 -1.938960 4 C s 6 -0.891366 1 O s + 20 -0.891366 2 O s 37 0.816592 3 C pz + 8 -0.515951 1 O py 22 0.515951 2 O py + 9 -0.350343 1 O pz 23 -0.350343 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.487349D-01 Symmetry=a1 + MO Center= -1.1D-15, -1.5D-15, -4.3D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.039073 3 C pz 48 -2.526143 4 C s + 51 1.817685 4 C pz 6 1.346570 1 O s + 20 1.346570 2 O s 8 0.839122 1 O py + 22 -0.839122 2 O py 33 0.285551 3 C pz + 30 0.243392 3 C s 34 -0.221582 3 C s + + Vector 22 Occ=0.000000D+00 E= 6.071228D-01 Symmetry=b2 + MO Center= -4.5D-17, 1.6D-14, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.267135 3 C py 6 1.859996 1 O s + 20 -1.859996 2 O s 50 -1.334867 4 C py + 58 -0.815242 5 H s 60 0.815242 6 H s + 9 0.711253 1 O pz 23 -0.711253 2 O pz + 8 0.543639 1 O py 22 0.543639 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.519852D-01 Symmetry=b1 + MO Center= 1.4D-16, 3.6D-16, 5.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.913216 3 C px 31 -0.760056 3 C px + 45 -0.721693 4 C px 49 0.460726 4 C px + 3 -0.109911 1 O px 17 -0.109911 2 O px + 7 -0.102975 1 O px 21 -0.102975 2 O px + 10 -0.039129 1 O d -2 24 0.039129 2 O d -2 + + Vector 24 Occ=0.000000D+00 E= 9.217440D-01 Symmetry=a1 + MO Center= -1.1D-15, 3.3D-14, 2.8D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -1.390785 4 C s 37 1.327817 3 C pz + 30 0.856456 3 C s 34 -0.564041 3 C s + 33 -0.494447 3 C pz 6 0.441279 1 O s + 20 0.441279 2 O s 51 -0.411132 4 C pz + 47 0.395241 4 C pz 57 0.304901 5 H s + + Vector 25 Occ=0.000000D+00 E= 9.354653D-01 Symmetry=a1 + MO Center= -2.9D-14, -1.9D-15, 7.9D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.664230 3 C pz 34 0.843167 3 C s + 51 0.791905 4 C pz 33 -0.713058 3 C pz + 44 -0.663743 4 C s 30 -0.439831 3 C s + 57 -0.439168 5 H s 59 -0.439168 6 H s + 6 0.287953 1 O s 20 0.287953 2 O s + + Vector 26 Occ=0.000000D+00 E= 9.366670D-01 Symmetry=b1 + MO Center= 3.0D-14, 3.3D-17, 8.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.210707 3 C px 49 -1.174445 4 C px + 45 0.849870 4 C px 31 -0.714615 3 C px + 7 -0.129986 1 O px 21 -0.129986 2 O px + 3 -0.070757 1 O px 17 -0.070757 2 O px + 41 -0.055194 3 C d 1 10 -0.039562 1 O d -2 + + Vector 27 Occ=0.000000D+00 E= 9.742465D-01 Symmetry=b2 + MO Center= -3.9D-17, 6.0D-15, -4.3D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.036824 3 C py 36 -0.749659 3 C py + 50 -0.640590 4 C py 58 -0.437248 5 H s + 60 0.437248 6 H s 46 0.227087 4 C py + 6 -0.219069 1 O s 20 0.219069 2 O s + 8 0.208922 1 O py 22 0.208922 2 O py + + Vector 28 Occ=0.000000D+00 E= 9.892994D-01 Symmetry=a1 + MO Center= -6.3D-17, -2.7D-14, 3.0D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.964904 3 C pz 47 0.779038 4 C pz + 34 0.772267 3 C s 30 -0.676509 3 C s + 44 -0.559538 4 C s 48 -0.449252 4 C s + 33 0.401430 3 C pz 8 0.252378 1 O py + 22 -0.252378 2 O py 51 -0.250488 4 C pz + + Vector 29 Occ=0.000000D+00 E= 1.116882D+00 Symmetry=b2 + MO Center= -2.9D-17, 1.4D-15, 1.2D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 2.760101 3 C py 50 -2.771327 4 C py + 6 1.274080 1 O s 20 -1.274080 2 O s + 58 -0.949548 5 H s 60 0.949548 6 H s + 46 0.656314 4 C py 9 0.643802 1 O pz + 23 -0.643802 2 O pz 8 0.575710 1 O py + + Vector 30 Occ=0.000000D+00 E= 1.231953D+00 Symmetry=b2 + MO Center= -4.3D-18, 2.3D-14, 9.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.170191 4 C py 58 1.465044 5 H s + 60 -1.465044 6 H s 46 -0.991544 4 C py + 36 -0.768423 3 C py 8 0.432092 1 O py + 22 0.432092 2 O py 57 -0.385446 5 H s + 59 0.385446 6 H s 32 0.306156 3 C py + + Vector 31 Occ=0.000000D+00 E= 1.246892D+00 Symmetry=a1 + MO Center= -1.3D-16, 1.7D-15, -6.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.135600 3 C s 48 -1.080199 4 C s + 8 -0.891838 1 O py 22 0.891838 2 O py + 4 0.588367 1 O py 18 -0.588367 2 O py + 44 0.497952 4 C s 9 -0.383486 1 O pz + 23 -0.383486 2 O pz 30 0.355337 3 C s + + Vector 32 Occ=0.000000D+00 E= 1.285645D+00 Symmetry=a1 + MO Center= -3.8D-18, -9.3D-15, 1.3D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 3.171620 3 C s 51 1.753362 4 C pz + 37 1.324657 3 C pz 48 -0.949669 4 C s + 58 -0.931927 5 H s 60 -0.931927 6 H s + 30 -0.825824 3 C s 47 -0.652879 4 C pz + 57 0.650944 5 H s 59 0.650944 6 H s + + Vector 33 Occ=0.000000D+00 E= 1.326938D+00 Symmetry=a1 + MO Center= -9.1D-17, -7.6D-15, 3.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 4.005360 4 C s 34 -2.800480 3 C s + 44 -1.605439 4 C s 37 -0.907514 3 C pz + 30 0.874339 3 C s 51 -0.816924 4 C pz + 58 -0.645432 5 H s 60 -0.645432 6 H s + 9 -0.369731 1 O pz 23 -0.369731 2 O pz + + Vector 34 Occ=0.000000D+00 E= 1.332724D+00 Symmetry=a2 + MO Center= -1.8D-21, -1.5D-14, -7.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.775957 1 O px 21 -0.775957 2 O px + 3 -0.694468 1 O px 17 0.694468 2 O px + 38 0.067898 3 C d -2 10 -0.046092 1 O d -2 + 24 -0.046092 2 O d -2 52 -0.042202 4 C d -2 + + Vector 35 Occ=0.000000D+00 E= 1.408229D+00 Symmetry=b2 + MO Center= 5.8D-17, 3.2D-14, -3.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.253593 3 C py 8 -0.667268 1 O py + 22 -0.667268 2 O py 4 0.487178 1 O py + 18 0.487178 2 O py 9 0.472262 1 O pz + 23 -0.472262 2 O pz 50 -0.470422 4 C py + 6 0.444302 1 O s 20 -0.444302 2 O s + + Vector 36 Occ=0.000000D+00 E= 1.414701D+00 Symmetry=b1 + MO Center= -1.9D-15, 1.6D-14, -7.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.986144 1 O px 21 0.986144 2 O px + 35 -0.983250 3 C px 3 -0.686149 1 O px + 17 -0.686149 2 O px 49 0.256527 4 C px + 31 0.234396 3 C px 55 -0.054646 4 C d 1 + 13 0.044771 1 O d 1 27 0.044771 2 O d 1 + + Vector 37 Occ=0.000000D+00 E= 1.443561D+00 Symmetry=a1 + MO Center= 1.4D-15, -2.6D-14, 3.9D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 4.736989 4 C s 34 -3.709641 3 C s + 37 -2.995381 3 C pz 51 -1.129522 4 C pz + 9 1.018351 1 O pz 23 1.018351 2 O pz + 44 -0.987520 4 C s 30 0.831871 3 C s + 58 -0.550482 5 H s 60 -0.550482 6 H s + + Vector 38 Occ=0.000000D+00 E= 1.499126D+00 Symmetry=b2 + MO Center= 1.1D-17, -8.4D-15, 6.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.709653 4 C py 36 -1.222459 3 C py + 5 -0.563108 1 O pz 19 0.563108 2 O pz + 57 0.562431 5 H s 59 -0.562431 6 H s + 9 0.557116 1 O pz 23 -0.557116 2 O pz + 6 -0.471331 1 O s 20 0.471331 2 O s + + Vector 39 Occ=0.000000D+00 E= 1.740276D+00 Symmetry=b1 + MO Center= 6.8D-17, 7.2D-14, 2.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.605812 3 C d 1 55 -0.475229 4 C d 1 + 10 0.263721 1 O d -2 24 -0.263721 2 O d -2 + 35 0.214818 3 C px 7 -0.158568 1 O px + 21 -0.158568 2 O px 45 0.154904 4 C px + 49 -0.068839 4 C px 31 -0.064513 3 C px + + Vector 40 Occ=0.000000D+00 E= 1.792189D+00 Symmetry=a2 + MO Center= 8.6D-22, -2.0D-14, -2.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.604945 3 C d -2 13 0.283477 1 O d 1 + 27 -0.283477 2 O d 1 10 -0.255957 1 O d -2 + 24 -0.255957 2 O d -2 52 0.255912 4 C d -2 + 3 0.092411 1 O px 17 -0.092411 2 O px + 7 0.081600 1 O px 21 -0.081600 2 O px + + Vector 41 Occ=0.000000D+00 E= 1.951363D+00 Symmetry=a1 + MO Center= 8.4D-18, 4.6D-14, -5.2D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 2.888374 3 C pz 6 2.436588 1 O s + 20 2.436588 2 O s 48 -1.917490 4 C s + 2 -1.108695 1 O s 16 -1.108695 2 O s + 51 1.106667 4 C pz 8 0.980837 1 O py + 22 -0.980837 2 O py 34 -0.542567 3 C s + + Vector 42 Occ=0.000000D+00 E= 2.096643D+00 Symmetry=a2 + MO Center= 1.5D-22, 8.3D-15, 1.2D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.957116 4 C d -2 10 0.138084 1 O d -2 + 24 0.138084 2 O d -2 13 -0.118051 1 O d 1 + 27 0.118051 2 O d 1 38 -0.082999 3 C d -2 + 3 -0.063460 1 O px 17 0.063460 2 O px + 7 0.053293 1 O px 21 -0.053293 2 O px + + Vector 43 Occ=0.000000D+00 E= 2.178828D+00 Symmetry=a1 + MO Center= 1.8D-16, 5.9D-13, -2.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 2.768028 3 C s 48 -1.427714 4 C s + 6 -0.961215 1 O s 20 -0.961215 2 O s + 37 0.878706 3 C pz 30 -0.580581 3 C s + 2 0.462284 1 O s 16 0.462284 2 O s + 14 -0.427852 1 O d 2 28 -0.427852 2 O d 2 + + Vector 44 Occ=0.000000D+00 E= 2.182811D+00 Symmetry=b2 + MO Center= 5.4D-20, -4.8D-13, -4.9D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.834575 3 C py 6 1.668111 1 O s + 20 -1.668111 2 O s 2 -0.480185 1 O s + 16 0.480185 2 O s 12 0.471453 1 O d 0 + 26 -0.471453 2 O d 0 39 -0.444160 3 C d -1 + 9 0.436115 1 O pz 23 -0.436115 2 O pz + + Vector 45 Occ=0.000000D+00 E= 2.208521D+00 Symmetry=b1 + MO Center= 1.3D-16, 1.2D-12, -4.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.612871 1 O d 1 27 0.612871 2 O d 1 + 55 0.376202 4 C d 1 10 0.238314 1 O d -2 + 24 -0.238314 2 O d -2 49 0.146249 4 C px + 35 -0.097093 3 C px 45 -0.069948 4 C px + 3 0.026598 1 O px 17 0.026598 2 O px + + Vector 46 Occ=0.000000D+00 E= 2.236461D+00 Symmetry=a2 + MO Center= -4.3D-22, -1.2D-12, -7.3D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.515511 1 O d 1 27 -0.515511 2 O d 1 + 10 0.485287 1 O d -2 24 0.485287 2 O d -2 + 7 0.056345 1 O px 21 -0.056345 2 O px + 3 -0.048463 1 O px 17 0.048463 2 O px + + Vector 47 Occ=0.000000D+00 E= 2.260718D+00 Symmetry=a1 + MO Center= 3.5D-17, 7.6D-13, -2.5D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.861267 3 C pz 6 1.437492 1 O s + 20 1.437492 2 O s 34 -1.247523 3 C s + 48 -0.825621 4 C s 8 0.553461 1 O py + 22 -0.553461 2 O py 42 0.538553 3 C d 2 + 12 -0.418295 1 O d 0 26 -0.418295 2 O d 0 + + Vector 48 Occ=0.000000D+00 E= 2.272454D+00 Symmetry=b2 + MO Center= -2.1D-17, -8.0D-13, -4.8D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.551038 3 C py 6 3.022242 1 O s + 20 -3.022242 2 O s 50 -1.916729 4 C py + 2 -1.050062 1 O s 16 1.050062 2 O s + 8 0.665498 1 O py 22 0.665498 2 O py + 58 -0.660696 5 H s 60 0.660696 6 H s + + Vector 49 Occ=0.000000D+00 E= 2.422215D+00 Symmetry=b2 + MO Center= 4.5D-18, -1.3D-15, -5.0D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.093968 3 C py 6 0.596578 1 O s + 20 -0.596578 2 O s 14 0.436889 1 O d 2 + 28 -0.436889 2 O d 2 39 -0.410367 3 C d -1 + 11 0.388124 1 O d -1 25 0.388124 2 O d -1 + 50 -0.358819 4 C py 4 0.341921 1 O py + + Vector 50 Occ=0.000000D+00 E= 2.466308D+00 Symmetry=a1 + MO Center= 5.5D-18, -7.8D-14, 5.0D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.068578 4 C s 56 -0.679105 4 C d 2 + 44 -0.468653 4 C s 57 -0.351463 5 H s + 59 -0.351463 6 H s 42 -0.346995 3 C d 2 + 12 -0.321536 1 O d 0 26 -0.321536 2 O d 0 + 54 0.311803 4 C d 0 51 -0.298630 4 C pz + + Vector 51 Occ=0.000000D+00 E= 2.518002D+00 Symmetry=b1 + MO Center= 2.2D-22, -1.6D-14, 1.5D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.710294 4 C d 1 35 -0.585100 3 C px + 10 0.438471 1 O d -2 24 -0.438471 2 O d -2 + 13 -0.370705 1 O d 1 27 -0.370705 2 O d 1 + 7 0.336815 1 O px 21 0.336815 2 O px + 31 -0.296181 3 C px 49 0.282417 4 C px + + Vector 52 Occ=0.000000D+00 E= 2.552909D+00 Symmetry=b2 + MO Center= -3.9D-19, 3.7D-15, 6.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.809538 3 C py 6 1.362149 1 O s + 20 -1.362149 2 O s 50 -1.196398 4 C py + 53 -0.767894 4 C d -1 57 -0.641729 5 H s + 59 0.641729 6 H s 2 -0.493673 1 O s + 16 0.493673 2 O s 9 0.447290 1 O pz + + Vector 53 Occ=0.000000D+00 E= 2.643965D+00 Symmetry=a1 + MO Center= -9.9D-18, -3.0D-14, 7.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.683450 4 C d 2 54 0.594836 4 C d 0 + 51 -0.553108 4 C pz 37 -0.456924 3 C pz + 33 -0.436880 3 C pz 42 -0.405344 3 C d 2 + 57 0.393132 5 H s 59 0.393132 6 H s + 30 -0.366539 3 C s 6 -0.280939 1 O s + + Vector 54 Occ=0.000000D+00 E= 2.907335D+00 Symmetry=a1 + MO Center= 8.8D-18, -4.0D-16, 4.8D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 2.932771 4 C s 34 -2.413365 3 C s + 37 -1.954724 3 C pz 51 -1.341038 4 C pz + 54 0.857406 4 C d 0 42 0.600318 3 C d 2 + 33 -0.566587 3 C pz 40 -0.433898 3 C d 0 + 6 -0.411256 1 O s 20 -0.411256 2 O s + + Vector 55 Occ=0.000000D+00 E= 2.973158D+00 Symmetry=b1 + MO Center= 6.9D-18, -3.3D-14, -7.9D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.942177 3 C d 1 10 -0.542196 1 O d -2 + 24 0.542196 2 O d -2 55 0.528079 4 C d 1 + 7 -0.226198 1 O px 21 -0.226198 2 O px + 35 0.178450 3 C px 31 0.138791 3 C px + 45 0.099001 4 C px 13 0.074095 1 O d 1 + + Vector 56 Occ=0.000000D+00 E= 3.069030D+00 Symmetry=a2 + MO Center= -4.3D-23, 9.1D-15, -3.6D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.013951 3 C d -2 10 0.520894 1 O d -2 + 24 0.520894 2 O d -2 13 -0.439127 1 O d 1 + 27 0.439127 2 O d 1 7 0.238248 1 O px + 21 -0.238248 2 O px 52 -0.142662 4 C d -2 + + Vector 57 Occ=0.000000D+00 E= 3.240744D+00 Symmetry=b2 + MO Center= -3.7D-20, 7.2D-14, -3.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.327367 1 O s 20 -2.327367 2 O s + 36 1.872574 3 C py 32 1.037491 3 C py + 2 -0.873058 1 O s 8 0.870993 1 O py + 16 0.873058 2 O s 22 0.870993 2 O py + 9 0.813776 1 O pz 23 -0.813776 2 O pz + + Vector 58 Occ=0.000000D+00 E= 3.318973D+00 Symmetry=a1 + MO Center= 4.7D-17, -2.0D-13, -5.6D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -2.358563 3 C s 6 2.171630 1 O s + 20 2.171630 2 O s 30 -1.444449 3 C s + 8 1.148342 1 O py 22 -1.148342 2 O py + 37 0.894026 3 C pz 14 -0.660265 1 O d 2 + 28 -0.660265 2 O d 2 2 -0.631109 1 O s + + Vector 59 Occ=0.000000D+00 E= 3.503029D+00 Symmetry=b2 + MO Center= -2.2D-21, 1.0D-13, -2.1D-02, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.387762 1 O s 20 -1.387762 2 O s + 39 -1.249054 3 C d -1 36 0.963545 3 C py + 32 0.914693 3 C py 8 0.708549 1 O py + 22 0.708549 2 O py 53 -0.611511 4 C d -1 + 14 -0.543211 1 O d 2 28 0.543211 2 O d 2 + + Vector 60 Occ=0.000000D+00 E= 3.565792D+00 Symmetry=a1 + MO Center= -3.4D-19, 5.3D-15, -2.4D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.111275 3 C d 0 42 0.710167 3 C d 2 + 11 0.583775 1 O d -1 25 -0.583775 2 O d -1 + 37 -0.572575 3 C pz 54 -0.509642 4 C d 0 + 33 0.468993 3 C pz 48 0.443518 4 C s + 9 0.427804 1 O pz 23 0.427804 2 O pz + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.12649695 + + moments of inertia (a.u.) + ------------------ + 308.698261151828 0.000000000000 0.000000000000 + 0.000000000000 161.324942753275 0.000000000000 + 0.000000000000 0.000000000000 147.373318398553 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -2.000000 -16.000000 -16.000000 30.000000 + + 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 0.621763 0.366005 0.366005 -0.110246 + + 2 2 0 0 -21.027310 -10.513655 -10.513655 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 -28.492710 -52.617838 -52.617838 76.742965 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -28.286705 -61.117561 -61.117561 93.948418 + + + Parallel integral file used 13 records with 0 large values + + Line search: + step= 1.00 grad=-1.7D-06 hess= 1.0D-06 energy= -226.757555 mode=accept + new step= 1.00 predicted energy= -226.757555 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 4 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 o 8.0000 0.00000000 -1.11180313 -0.71828538 + 2 o 8.0000 0.00000000 1.11180313 -0.71828538 + 3 c 6.0000 0.00000000 0.00000000 -0.06932195 + 4 c 6.0000 0.00000000 0.00000000 1.34115313 + 5 h 1.0000 0.00000000 -0.92534393 1.90161965 + 6 h 1.0000 0.00000000 0.92534393 1.90161965 + + Atomic Mass + ----------- + + o 15.994910 + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 104.7522054478 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -0.1102460103 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 4 + + Symmetry unique atoms + + 1 3 4 5 + + + NWChem DFT Module + ----------------- + + + new potential + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + van der Waals surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.10100327 -1.35736255 1.720 + 2 0.00000000 2.10100327 -1.35736255 1.720 + 3 0.00000000 0.00000000 -0.13099949 2.000 + 4 0.00000000 0.00000000 2.53441193 2.000 + 5 0.00000000 -1.74864646 3.59354007 1.300 + 6 0.00000000 1.74864646 3.59354007 1.300 + number of segments per atom = 320 + number of points per atom = 320 + atom ( nspa, nppa ) + ---------------------- + 1 ( 197, 0 ) 0 + 2 ( 197, 0 ) 0 + 3 ( 100, 0 ) 0 + 4 ( 184, 0 ) 0 + 5 ( 120, 0 ) 0 + 6 ( 120, 0 ) 0 + number of -cosmo- surface points = 918 + molecular surface = 88.061 angstrom**2 + molecular volume = 68.510 angstrom**3 + G(cav/disp) = 1.300 kcal/mol + -lineq- algorithm = 0 + -bem- low level = 3 + -bem- from -icosahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + + The DFT is already converged + + Total DFT energy = -226.757554724926 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : -2 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 60 + number of shells: 28 + Convergence on energy requested: 1.00D-06 + 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-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + new potential + + + + charge = -2.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 o 0.000000 -2.101003 -1.357363 0.000000 -0.000117 0.000080 + 2 o 0.000000 2.101003 -1.357363 0.000000 0.000117 0.000080 + 3 c 0.000000 0.000000 -0.130999 0.000000 0.000000 -0.000211 + 4 c 0.000000 0.000000 2.534412 0.000000 0.000000 0.000057 + 5 h 0.000000 -1.748646 3.593540 0.000000 0.000042 -0.000004 + 6 h 0.000000 1.748646 3.593540 0.000000 -0.000042 -0.000004 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.04 | 0.17 | + ---------------------------------------- + | WALL | 0.04 | 0.17 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 4 -226.75755472 -7.4D-07 0.00011 0.00005 0.00064 0.00152 9.7 + ok ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.28735 0.00006 + 2 Stretch 2 3 1.28735 0.00006 + 3 Stretch 3 4 1.41048 0.00005 + 4 Stretch 4 5 1.08184 -0.00004 + 5 Stretch 4 6 1.08184 -0.00004 + 6 Bend 1 3 2 119.45548 0.00011 + 7 Bend 1 3 4 120.27226 -0.00005 + 8 Bend 2 3 4 120.27226 -0.00005 + 9 Bend 3 4 5 121.20264 0.00001 + 10 Bend 3 4 6 121.20264 0.00001 + 11 Bend 5 4 6 117.59472 -0.00001 + 12 Torsion 1 3 4 5 0.00000 0.00000 + 13 Torsion 1 3 4 6 180.00000 0.00000 + 14 Torsion 2 3 4 5 180.00000 0.00000 + 15 Torsion 2 3 4 6 0.00000 0.00000 + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 4 -226.75755472 -7.4D-07 0.00011 0.00005 0.00064 0.00152 9.7 + ok ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.28735 0.00006 + 2 Stretch 2 3 1.28735 0.00006 + 3 Stretch 3 4 1.41048 0.00005 + 4 Stretch 4 5 1.08184 -0.00004 + 5 Stretch 4 6 1.08184 -0.00004 + 6 Bend 1 3 2 119.45548 0.00011 + 7 Bend 1 3 4 120.27226 -0.00005 + 8 Bend 2 3 4 120.27226 -0.00005 + 9 Bend 3 4 5 121.20264 0.00001 + 10 Bend 3 4 6 121.20264 0.00001 + 11 Bend 5 4 6 117.59472 -0.00001 + 12 Torsion 1 3 4 5 0.00000 0.00000 + 13 Torsion 1 3 4 6 180.00000 0.00000 + 14 Torsion 2 3 4 5 180.00000 0.00000 + 15 Torsion 2 3 4 6 0.00000 0.00000 + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 o 8.0000 0.00000000 -1.11180313 -0.71828538 + 2 o 8.0000 0.00000000 1.11180313 -0.71828538 + 3 c 6.0000 0.00000000 0.00000000 -0.06932195 + 4 c 6.0000 0.00000000 0.00000000 1.34115313 + 5 h 1.0000 0.00000000 -0.92534393 1.90161965 + 6 h 1.0000 0.00000000 0.92534393 1.90161965 + + Atomic Mass + ----------- + + o 15.994910 + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 104.7522054478 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -0.1102460103 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 4 + + Symmetry unique atoms + + 1 3 4 5 + + + Final and change from initial internal coordinates + -------------------------------------------------- + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Change + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.28735 -0.06749 + 2 Stretch 2 3 1.28735 -0.06749 + 3 Stretch 3 4 1.41048 0.08169 + 4 Stretch 4 5 1.08184 0.00924 + 5 Stretch 4 6 1.08184 0.00924 + 6 Bend 1 3 2 119.45548 8.07530 + 7 Bend 1 3 4 120.27226 -4.03765 + 8 Bend 2 3 4 120.27226 -4.03765 + 9 Bend 3 4 5 121.20264 1.06010 + 10 Bend 3 4 6 121.20264 1.06010 + 11 Bend 5 4 6 117.59472 -2.12021 + 12 Torsion 1 3 4 5 0.00000 0.00000 + 13 Torsion 1 3 4 6 180.00000 0.00000 + 14 Torsion 2 3 4 5 180.00000 0.00000 + 15 Torsion 2 3 4 6 0.00000 0.00000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 3 c | 1 o | 2.43273 | 1.28735 + 3 c | 2 o | 2.43273 | 1.28735 + 4 c | 3 c | 2.66541 | 1.41048 + 5 h | 4 c | 2.04439 | 1.08184 + 6 h | 4 c | 2.04439 | 1.08184 + ------------------------------------------------------------------------------ + number of included internuclear distances: 5 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 1 o | 3 c | 2 o | 119.46 + 1 o | 3 c | 4 c | 120.27 + 2 o | 3 c | 4 c | 120.27 + 3 c | 4 c | 5 h | 121.20 + 3 c | 4 c | 6 h | 121.20 + 5 h | 4 c | 6 h | 117.59 + ------------------------------------------------------------------------------ + number of included internuclear angles: 6 + ============================================================================== + + + + + Task times cpu: 9.5s wall: 9.5s + + + NWChem Input Module + ------------------- + + + old potential + ------------- + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + C2V symmetry detected + + ------ + auto-z + ------ + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + + Geometry "geometry" -> " " + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 o 8.0000 0.00000000 -1.11909860 -0.74663533 + 2 o 8.0000 0.00000000 1.11909860 -0.74663533 + 3 c 6.0000 0.00000000 0.00000000 0.01704568 + 4 c 6.0000 0.00000000 0.00000000 1.34583332 + 5 h 1.0000 0.00000000 -0.92756722 1.88444570 + 6 h 1.0000 0.00000000 0.92756722 1.88444570 + + Atomic Mass + ----------- + + o 15.994910 + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 103.3732581554 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 4 + + Symmetry unique atoms + + 1 3 4 5 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 3 1.35484 + 2 Stretch 2 3 1.35484 + 3 Stretch 3 4 1.32879 + 4 Stretch 4 5 1.07261 + 5 Stretch 4 6 1.07261 + 6 Bend 1 3 2 111.38018 + 7 Bend 1 3 4 124.30991 + 8 Bend 2 3 4 124.30991 + 9 Bend 3 4 5 120.14254 + 10 Bend 3 4 6 120.14254 + 11 Bend 5 4 6 119.71492 + 12 Torsion 1 3 4 5 0.00000 + 13 Torsion 1 3 4 6 180.00000 + 14 Torsion 2 3 4 5 180.00000 + 15 Torsion 2 3 4 6 0.00000 + + + XYZ format geometry + ------------------- + 6 + geometry + o 0.00000000 -1.11909860 -0.74663533 + o 0.00000000 1.11909860 -0.74663533 + c 0.00000000 0.00000000 0.01704568 + c 0.00000000 0.00000000 1.34583332 + h 0.00000000 -0.92756722 1.88444570 + h 0.00000000 0.92756722 1.88444570 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 3 c | 1 o | 2.56028 | 1.35484 + 3 c | 2 o | 2.56028 | 1.35484 + 4 c | 3 c | 2.51104 | 1.32879 + 5 h | 4 c | 2.02693 | 1.07261 + 6 h | 4 c | 2.02693 | 1.07261 + ------------------------------------------------------------------------------ + number of included internuclear distances: 5 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 1 o | 3 c | 2 o | 111.38 + 1 o | 3 c | 4 c | 124.31 + 2 o | 3 c | 4 c | 124.31 + 3 c | 4 c | 5 h | 120.14 + 3 c | 4 c | 6 h | 120.14 + 5 h | 4 c | 6 h | 119.71 + ------------------------------------------------------------------------------ + number of included internuclear angles: 6 + ============================================================================== + + + + + Deleted DRIVER restart files + + + + NWChem Geometry Optimization + ---------------------------- + + + + + old potential + + + no constraints, skipping 0.0000000000000000 + maximum gradient threshold (gmax) = 0.000450 + rms gradient threshold (grms) = 0.000300 + maximum cartesian step threshold (xmax) = 0.001800 + rms cartesian step threshold (xrms) = 0.001200 + fixed trust radius (trust) = 0.300000 + maximum step size to saddle (sadstp) = 0.100000 + energy precision (eprec) = 1.0D-07 + maximum number of steps (nptopt) = 99 + initial hessian option (inhess) = 0 + line search option (linopt) = 1 + hessian update option (modupd) = 1 + saddle point option (modsad) = 0 + initial eigen-mode to follow (moddir) = 0 + initial variable to follow (vardir) = 0 + follow first negative mode (firstneg) = T + apply conjugacy (opcg) = F + source of zmatrix = autoz + + + ------------------- + Energy Minimization + ------------------- + + + Names of Z-matrix variables + 1 2 3 4 5 + 6 7 8 9 10 + 11 12 13 14 15 + + Variables with the same non-blank name are constrained to be equal + + + Using diagonal initial Hessian + Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 + + -------- + Step 0 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 o 8.0000 0.00000000 -1.11909860 -0.74663533 + 2 o 8.0000 0.00000000 1.11909860 -0.74663533 + 3 c 6.0000 0.00000000 0.00000000 0.01704568 + 4 c 6.0000 0.00000000 0.00000000 1.34583332 + 5 h 1.0000 0.00000000 -0.92756722 1.88444570 + 6 h 1.0000 0.00000000 0.92756722 1.88444570 + + Atomic Mass + ----------- + + o 15.994910 + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 103.3732581554 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 4 + + Symmetry unique atoms + + 1 3 4 5 + + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + van der Waals surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.11478971 -1.41093619 1.720 + 2 0.00000000 2.11478971 -1.41093619 1.720 + 3 0.00000000 0.00000000 0.03221166 2.000 + 4 0.00000000 0.00000000 2.54325619 2.000 + 5 0.00000000 -1.75284788 3.56108601 1.300 + 6 0.00000000 1.75284788 3.56108601 1.300 + number of segments per atom = 320 + number of points per atom = 320 + atom ( nspa, nppa ) + ---------------------- + 1 ( 197, 0 ) 0 + 2 ( 197, 0 ) 0 + 3 ( 96, 0 ) 0 + 4 ( 184, 0 ) 0 + 5 ( 120, 0 ) 0 + 6 ( 120, 0 ) 0 + number of -cosmo- surface points = 914 + molecular surface = 88.928 angstrom**2 + molecular volume = 70.318 angstrom**3 + G(cav/disp) = 1.305 kcal/mol + -lineq- algorithm = 0 + -bem- low level = 3 + -bem- from -icosahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + old potential + + + + ao basis = "ao basis" + functions = 60 + atoms = 6 + closed shells = 16 + open shells = 0 + charge = -2.00 + wavefunction = RHF + input vectors = ./cosmo_h2cco2_opt.movecs + output vectors = ./cosmo_h2cco2_opt.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + + Forming initial guess at 9.7s + + + Loading old vectors from job with title : + +new potential + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + + Starting SCF solution at 9.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + Alternative 1 + -atmefc- energy = 12.503626534582 + -elcefc- energy = -13.340958159501 + -efcefc- energy = 0.421414860250 + -lambda- energy = 0.002749047790 + -solnrg- energy = -0.415916764669 + -allefc- energy = -0.837331624919 -0.842829720500 + -ecos - energy = 12.925041394832 + Alternative 2 + -atmefc- energy = 12.503626534582 + -elcefc- energy = -13.340958159501 + -solnrg- energy = -0.418665812459 + -allefc- energy = -0.837331624919 + -ecos - energy = 12.925041394832 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871348 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.508D+04 #integrals = 4.812D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -226.7267593314 3.91D-01 9.15D-02 10.0 + Alternative 1 + -atmefc- energy = 12.549188448745 + -elcefc- energy = -13.395899690480 + -efcefc- energy = 0.425969978127 + -lambda- energy = 0.002614357260 + -solnrg- energy = -0.420741263607 + -allefc- energy = -0.846711241734 -0.851939956254 + -ecos - energy = 12.975158426873 + Alternative 2 + -atmefc- energy = 12.549188448745 + -elcefc- energy = -13.395899690480 + -solnrg- energy = -0.423355620867 + -allefc- energy = -0.846711241734 + -ecos - energy = 12.975158426873 + 2 -226.7416683802 3.75D-02 2.17D-02 10.2 + Alternative 1 + -atmefc- energy = 12.559763318300 + -elcefc- energy = -13.408913152929 + -efcefc- energy = 0.427157535583 + -lambda- energy = 0.002582618268 + -solnrg- energy = -0.421992299046 + -allefc- energy = -0.849149834629 -0.854315071166 + -ecos - energy = 12.986920853883 + Alternative 2 + -atmefc- energy = 12.559763318300 + -elcefc- energy = -13.408913152929 + -solnrg- energy = -0.424574917314 + -allefc- energy = -0.849149834629 + -ecos - energy = 12.986920853883 + 3 -226.7419966780 4.70D-03 2.84D-03 10.4 + Alternative 1 + -atmefc- energy = 12.561853435655 + -elcefc- energy = -13.411552468208 + -efcefc- energy = 0.427426912644 + -lambda- energy = 0.002577396367 + -solnrg- energy = -0.422272119909 + -allefc- energy = -0.849699032553 -0.854853825288 + -ecos - energy = 12.989280348299 + Alternative 2 + -atmefc- energy = 12.561853435655 + -elcefc- energy = -13.411552468208 + -solnrg- energy = -0.424849516276 + -allefc- energy = -0.849699032553 + -ecos - energy = 12.989280348299 + 4 -226.7420014334 1.11D-03 6.34D-04 10.6 + Alternative 1 + -atmefc- energy = 12.562337069015 + -elcefc- energy = -13.412164443764 + -efcefc- energy = 0.427489825086 + -lambda- energy = 0.002576137712 + -solnrg- energy = -0.422337549663 + -allefc- energy = -0.849827374749 -0.854979650172 + -ecos - energy = 12.989826894101 + Alternative 2 + -atmefc- energy = 12.562337069015 + -elcefc- energy = -13.412164443764 + -solnrg- energy = -0.424913687374 + -allefc- energy = -0.849827374749 + -ecos - energy = 12.989826894101 + 5 -226.7420016861 2.61D-04 1.47D-04 10.8 + Alternative 1 + -atmefc- energy = 12.562449775755 + -elcefc- energy = -13.412307044784 + -efcefc- energy = 0.427504477020 + -lambda- energy = 0.002575842506 + -solnrg- energy = -0.422352792009 + -allefc- energy = -0.849857269029 -0.855008954040 + -ecos - energy = 12.989954252775 + Alternative 2 + -atmefc- energy = 12.562449775755 + -elcefc- energy = -13.412307044784 + -solnrg- energy = -0.424928634515 + -allefc- energy = -0.849857269029 + -ecos - energy = 12.989954252775 + 6 -226.7420016998 6.10D-05 3.48D-05 11.0 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -226.7420016998 + (electrostatic) solvation energy = 226.7420016998 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -226.742001699754 + One-electron energy = -545.843729921573 + Two-electron energy = 202.738515813633 + Nuclear repulsion energy = 103.373258155412 + COSMO energy = 12.989954252775 + + Time for solution = 1.3s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 b2 10 a1 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b2 + + Final eigenvalues + ----------------- + + 1 + 1 -20.3956 + 2 -20.3956 + 3 -11.2400 + 4 -11.1019 + 5 -1.2323 + 6 -1.1212 + 7 -0.9034 + 8 -0.6277 + 9 -0.5379 + 10 -0.5233 + 11 -0.4649 + 12 -0.4362 + 13 -0.3480 + 14 -0.3212 + 15 -0.3007 + 16 -0.2333 + 17 0.3322 + 18 0.3425 + 19 0.3658 + 20 0.5364 + 21 0.5535 + 22 0.5816 + 23 0.8395 + 24 0.8871 + 25 0.9297 + 26 0.9313 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 5 Occ=2.000000D+00 E=-1.232326D+00 Symmetry=a1 + MO Center= 1.4D-16, 3.6D-15, -5.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.308848 1 O s 20 0.308848 2 O s + 2 0.283990 1 O s 16 0.283990 2 O s + 30 0.227111 3 C s + + Vector 6 Occ=2.000000D+00 E=-1.121184D+00 Symmetry=b2 + MO Center= 8.2D-31, -3.9D-15, -6.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.382666 1 O s 20 -0.382666 2 O s + 2 0.330486 1 O s 16 -0.330486 2 O s + 32 -0.190293 3 C py 1 -0.154979 1 O s + 15 0.154979 2 O s + + Vector 7 Occ=2.000000D+00 E=-9.034288D-01 Symmetry=a1 + MO Center= 4.3D-16, -8.6D-17, 8.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323933 4 C s 48 0.309689 4 C s + 33 0.231750 3 C pz 30 0.179906 3 C s + 43 -0.180694 4 C s + + Vector 8 Occ=2.000000D+00 E=-6.276806D-01 Symmetry=a1 + MO Center= 7.4D-33, 2.9D-17, 6.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.281156 4 C pz 30 0.268403 3 C s + 48 -0.178031 4 C s 6 -0.176608 1 O s + 20 -0.176608 2 O s 34 0.174609 3 C s + + Vector 9 Occ=2.000000D+00 E=-5.378885D-01 Symmetry=b2 + MO Center= 1.2D-32, -2.1D-17, 8.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.334315 4 C py 32 0.215033 3 C py + 50 0.188354 4 C py 57 -0.183738 5 H s + 59 0.183738 6 H s 5 -0.166705 1 O pz + 19 0.166705 2 O pz 58 -0.150994 5 H s + 60 0.150994 6 H s + + Vector 10 Occ=2.000000D+00 E=-5.232912D-01 Symmetry=a1 + MO Center= 2.3D-18, 6.5D-17, -4.7D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.341085 3 C pz 4 -0.290697 1 O py + 18 0.290697 2 O py 47 -0.247678 4 C pz + 8 -0.224403 1 O py 22 0.224403 2 O py + 51 -0.164224 4 C pz + + Vector 11 Occ=2.000000D+00 E=-4.649181D-01 Symmetry=b1 + MO Center= 3.1D-17, -3.4D-15, -3.1D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.310606 1 O px 17 0.310606 2 O px + 31 0.285455 3 C px 7 0.241524 1 O px + 21 0.241524 2 O px 35 0.186152 3 C px + 45 0.156194 4 C px + + Vector 12 Occ=2.000000D+00 E=-4.362092D-01 Symmetry=b2 + MO Center= 2.9D-16, 5.8D-16, 1.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.287872 3 C py 46 -0.232261 4 C py + 5 -0.224072 1 O pz 19 0.224072 2 O pz + 4 -0.208608 1 O py 18 -0.208608 2 O py + 58 0.201044 5 H s 60 -0.201044 6 H s + 9 -0.186998 1 O pz 23 0.186998 2 O pz + + Vector 13 Occ=2.000000D+00 E=-3.480293D-01 Symmetry=a1 + MO Center= -9.8D-16, -4.0D-16, -5.6D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.386188 1 O pz 19 0.386188 2 O pz + 9 0.343775 1 O pz 23 0.343775 2 O pz + 48 -0.258654 4 C s 47 0.185129 4 C pz + 33 -0.174252 3 C pz + + Vector 14 Occ=2.000000D+00 E=-3.212425D-01 Symmetry=a2 + MO Center= -3.0D-16, 3.5D-15, -7.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.427678 1 O px 17 -0.427678 2 O px + 7 0.395406 1 O px 21 -0.395406 2 O px + + Vector 15 Occ=2.000000D+00 E=-3.007471D-01 Symmetry=b2 + MO Center= 5.7D-31, 9.0D-17, -6.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.349980 1 O py 18 0.349980 2 O py + 8 0.323980 1 O py 22 0.323980 2 O py + 5 -0.282366 1 O pz 19 0.282366 2 O pz + 9 -0.229044 1 O pz 23 0.229044 2 O pz + + Vector 16 Occ=2.000000D+00 E=-2.333165D-01 Symmetry=b1 + MO Center= 8.1D-16, 3.8D-17, 7.6D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.505435 4 C px 45 0.425177 4 C px + 3 -0.224235 1 O px 17 -0.224235 2 O px + 7 -0.220898 1 O px 21 -0.220898 2 O px + + Vector 17 Occ=0.000000D+00 E= 3.321634D-01 Symmetry=a1 + MO Center= 5.7D-17, 2.6D-16, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.930395 4 C s 58 -1.569275 5 H s + 60 -1.569275 6 H s 51 0.966287 4 C pz + 37 0.238071 3 C pz 47 0.194975 4 C pz + + Vector 18 Occ=0.000000D+00 E= 3.425165D-01 Symmetry=b1 + MO Center= 3.1D-15, 6.1D-16, 2.7D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.900955 3 C px 49 -0.680077 4 C px + 31 0.489862 3 C px 7 -0.358228 1 O px + 21 -0.358228 2 O px 3 -0.210248 1 O px + 17 -0.210248 2 O px 45 -0.188097 4 C px + + Vector 19 Occ=0.000000D+00 E= 3.657955D-01 Symmetry=b2 + MO Center= 1.6D-30, -5.4D-16, 1.9D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.901186 5 H s 60 -1.901186 6 H s + 50 1.886162 4 C py 36 -0.448147 3 C py + 46 0.316390 4 C py + + Vector 20 Occ=0.000000D+00 E= 5.364204D-01 Symmetry=a1 + MO Center= -1.4D-15, 5.2D-17, 1.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.617705 3 C s 51 2.462840 4 C pz + 48 -2.373097 4 C s 37 0.947189 3 C pz + 6 -0.746672 1 O s 20 -0.746672 2 O s + 8 -0.461181 1 O py 22 0.461181 2 O py + 9 -0.374719 1 O pz 23 -0.374719 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.535034D-01 Symmetry=a1 + MO Center= -9.2D-16, -1.8D-16, 1.9D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.260020 3 C pz 48 -3.107744 4 C s + 51 2.118910 4 C pz 6 1.303000 1 O s + 20 1.303000 2 O s 8 0.834086 1 O py + 22 -0.834086 2 O py 34 0.476280 3 C s + 33 0.296104 3 C pz 30 0.255845 3 C s + + Vector 22 Occ=0.000000D+00 E= 5.815859D-01 Symmetry=b2 + MO Center= 3.7D-31, 1.0D-16, 3.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 2.824004 3 C py 50 -1.522164 4 C py + 6 1.480706 1 O s 20 -1.480706 2 O s + 58 -0.973042 5 H s 60 0.973042 6 H s + 9 0.688861 1 O pz 23 -0.688861 2 O pz + 8 0.465838 1 O py 22 0.465838 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.394613D-01 Symmetry=b1 + MO Center= 4.9D-15, 2.1D-16, 7.7D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.829811 4 C px 35 -0.718547 3 C px + 31 0.629492 3 C px 49 -0.631249 4 C px + + Vector 24 Occ=0.000000D+00 E= 8.871082D-01 Symmetry=a1 + MO Center= -4.3D-15, 5.5D-14, -2.4D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.884383 3 C pz 48 -1.592306 4 C s + 30 0.898002 3 C s 6 0.693609 1 O s + 20 0.693609 2 O s 34 -0.673406 3 C s + 33 -0.585575 3 C pz 47 0.296101 4 C pz + 8 0.235399 1 O py 22 -0.235399 2 O py + + Vector 25 Occ=0.000000D+00 E= 9.297147D-01 Symmetry=a1 + MO Center= -2.1D-14, -1.8D-14, 7.3D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 2.019637 3 C pz 34 1.088505 3 C s + 44 -0.881333 4 C s 30 -0.706528 3 C s + 51 0.665560 4 C pz 6 0.432160 1 O s + 20 0.432160 2 O s 57 -0.389272 5 H s + 59 -0.389272 6 H s 33 -0.376072 3 C pz + + Vector 26 Occ=0.000000D+00 E= 9.313002D-01 Symmetry=b2 + MO Center= 4.7D-30, -1.5D-14, 1.1D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.269585 3 C py 32 -1.015774 3 C py + 6 0.485733 1 O s 20 -0.485733 2 O s + 50 0.450958 4 C py 58 0.422127 5 H s + 60 -0.422127 6 H s 4 -0.214762 1 O py + 18 -0.214762 2 O py 46 -0.188457 4 C py + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.12157608 + + moments of inertia (a.u.) + ------------------ + 315.279729958951 0.000000000000 0.000000000000 + 0.000000000000 166.017486378855 0.000000000000 + 0.000000000000 0.000000000000 149.262243580096 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 9.06 2.00 0.86 2.84 1.02 2.32 0.02 + 2 O 8 9.06 2.00 0.86 2.84 1.02 2.32 0.02 + 3 C 6 5.23 2.00 0.68 1.76 0.27 0.39 0.13 + 4 C 6 6.79 2.00 0.62 2.08 0.61 1.45 0.03 + 5 H 1 0.93 0.53 0.40 + 6 H 1 0.93 0.53 0.40 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -2.000000 0.000000 30.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 1.334546 0.000000 0.000000 + + 2 2 0 0 -20.824126 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -28.895175 0.000000 77.702320 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -27.529635 0.000000 96.029660 + + + Parallel integral file used 13 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + old potential + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 o 0.000000 -2.114790 -1.410936 0.000000 -0.026595 -0.046856 + 2 o 0.000000 2.114790 -1.410936 0.000000 0.026595 -0.046856 + 3 c 0.000000 0.000000 0.032212 0.000000 0.000000 0.152703 + 4 c 0.000000 0.000000 2.543256 0.000000 0.000000 -0.047479 + 5 h 0.000000 -1.752848 3.561086 0.000000 0.002505 -0.005756 + 6 h 0.000000 1.752848 3.561086 0.000000 -0.002505 -0.005756 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.04 | 0.17 | + ---------------------------------------- + | WALL | 0.04 | 0.17 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -226.74200170 0.0D+00 0.05899 0.02437 0.00000 0.00000 11.3 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.35484 0.04838 + 2 Stretch 2 3 1.35484 0.04838 + 3 Stretch 3 4 1.32879 -0.05899 + 4 Stretch 4 5 1.07261 -0.00506 + 5 Stretch 4 6 1.07261 -0.00506 + 6 Bend 1 3 2 111.38018 -0.02142 + 7 Bend 1 3 4 124.30991 0.01071 + 8 Bend 2 3 4 124.30991 0.01071 + 9 Bend 3 4 5 120.14254 -0.00133 + 10 Bend 3 4 6 120.14254 -0.00133 + 11 Bend 5 4 6 119.71492 0.00266 + 12 Torsion 1 3 4 5 0.00000 0.00000 + 13 Torsion 1 3 4 6 180.00000 0.00000 + 14 Torsion 2 3 4 5 180.00000 0.00000 + 15 Torsion 2 3 4 6 0.00000 0.00000 + + Restricting large step in mode 6 eval= 6.3D-02 step= 4.2D-01 new= 3.0D-01 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + van der Waals surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.10389276 -1.34254278 1.720 + 2 0.00000000 2.10389276 -1.34254278 1.720 + 3 0.00000000 0.00000000 -0.09847600 2.000 + 4 0.00000000 0.00000000 2.52122200 2.000 + 5 0.00000000 -1.75154578 3.56905352 1.300 + 6 0.00000000 1.75154578 3.56905352 1.300 + number of segments per atom = 320 + number of points per atom = 320 + atom ( nspa, nppa ) + ---------------------- + 1 ( 197, 0 ) 0 + 2 ( 197, 0 ) 0 + 3 ( 96, 0 ) 0 + 4 ( 184, 0 ) 0 + 5 ( 120, 0 ) 0 + 6 ( 120, 0 ) 0 + number of -cosmo- surface points = 914 + molecular surface = 87.785 angstrom**2 + molecular volume = 68.449 angstrom**3 + G(cav/disp) = 1.299 kcal/mol + -lineq- algorithm = 0 + -bem- low level = 3 + -bem- from -icosahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + old potential + + + + ao basis = "ao basis" + functions = 60 + atoms = 6 + closed shells = 16 + open shells = 0 + charge = -2.00 + wavefunction = RHF + input vectors = ./cosmo_h2cco2_opt.movecs + output vectors = ./cosmo_h2cco2_opt.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + + Forming initial guess at 11.3s + + + Loading old vectors from job with title : + +old potential + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 b2 10 a1 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b2 + + + Starting SCF solution at 11.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + Alternative 1 + -atmefc- energy = 12.571287921944 + -elcefc- energy = -13.415342333915 + -efcefc- energy = 0.424724178568 + -lambda- energy = 0.002696972582 + -solnrg- energy = -0.419330233404 + -allefc- energy = -0.844054411972 -0.849448357135 + -ecos - energy = 12.996012100511 + Alternative 2 + -atmefc- energy = 12.571287921944 + -elcefc- energy = -13.415342333915 + -solnrg- energy = -0.422027205986 + -allefc- energy = -0.844054411972 + -ecos - energy = 12.996012100511 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871348 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.513D+04 #integrals = 4.829D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -226.7455239639 3.37D-01 8.97D-02 11.6 + Alternative 1 + -atmefc- energy = 12.534789738110 + -elcefc- energy = -13.371481984274 + -efcefc- energy = 0.421159260807 + -lambda- energy = 0.002813137725 + -solnrg- energy = -0.415532985357 + -allefc- energy = -0.836692246164 -0.842318521614 + -ecos - energy = 12.955948998917 + Alternative 2 + -atmefc- energy = 12.534789738110 + -elcefc- energy = -13.371481984274 + -solnrg- energy = -0.418346123082 + -allefc- energy = -0.836692246164 + -ecos - energy = 12.955948998917 + 2 -226.7565346352 3.15D-02 1.66D-02 11.8 + Alternative 1 + -atmefc- energy = 12.525835019272 + -elcefc- energy = -13.360914714583 + -efcefc- energy = 0.420378980827 + -lambda- energy = 0.002839133171 + -solnrg- energy = -0.414700714485 + -allefc- energy = -0.835079695311 -0.840757961653 + -ecos - energy = 12.946214000098 + Alternative 2 + -atmefc- energy = 12.525835019271 + -elcefc- energy = -13.360914714583 + -solnrg- energy = -0.417539847656 + -allefc- energy = -0.835079695311 + -ecos - energy = 12.946214000098 + 3 -226.7567404889 3.78D-03 2.28D-03 12.0 + Alternative 1 + -atmefc- energy = 12.524001881004 + -elcefc- energy = -13.358733733391 + -efcefc- energy = 0.420209413596 + -lambda- energy = 0.002843487402 + -solnrg- energy = -0.414522438792 + -allefc- energy = -0.834731852388 -0.840418827191 + -ecos - energy = 12.944211294599 + Alternative 2 + -atmefc- energy = 12.524001881004 + -elcefc- energy = -13.358733733391 + -solnrg- energy = -0.417365926194 + -allefc- energy = -0.834731852388 + -ecos - energy = 12.944211294599 + 4 -226.7567436193 8.79D-04 4.77D-04 12.2 + Alternative 1 + -atmefc- energy = 12.523602573433 + -elcefc- energy = -13.358256836904 + -efcefc- energy = 0.420171658016 + -lambda- energy = 0.002844526281 + -solnrg- energy = -0.414482605454 + -allefc- energy = -0.834654263471 -0.840343316033 + -ecos - energy = 12.943774231450 + Alternative 2 + -atmefc- energy = 12.523602573433 + -elcefc- energy = -13.358256836904 + -solnrg- energy = -0.417327131735 + -allefc- energy = -0.834654263471 + -ecos - energy = 12.943774231450 + 5 -226.7567437734 1.98D-04 1.07D-04 12.5 + Alternative 1 + -atmefc- energy = 12.523514930591 + -elcefc- energy = -13.358152035895 + -efcefc- energy = 0.420163307675 + -lambda- energy = 0.002844755022 + -solnrg- energy = -0.414473797630 + -allefc- energy = -0.834637105304 -0.840326615349 + -ecos - energy = 12.943678238266 + Alternative 2 + -atmefc- energy = 12.523514930591 + -elcefc- energy = -13.358152035895 + -solnrg- energy = -0.417318552652 + -allefc- energy = -0.834637105304 + -ecos - energy = 12.943678238266 + 6 -226.7567437811 4.51D-05 2.66D-05 12.7 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -226.7567437811 + (electrostatic) solvation energy = 226.7567437811 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -226.756743781128 + One-electron energy = -548.792624262021 + Two-electron energy = 204.113461455996 + Nuclear repulsion energy = 104.978740786632 + COSMO energy = 12.943678238266 + + Time for solution = 1.4s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Final eigenvalues + ----------------- + + 1 + 1 -20.4028 + 2 -20.4028 + 3 -11.2412 + 4 -11.0908 + 5 -1.2702 + 6 -1.1589 + 7 -0.8718 + 8 -0.6259 + 9 -0.5345 + 10 -0.5343 + 11 -0.4845 + 12 -0.4548 + 13 -0.3428 + 14 -0.3333 + 15 -0.3184 + 16 -0.2160 + 17 0.3353 + 18 0.3549 + 19 0.3780 + 20 0.5409 + 21 0.5489 + 22 0.6074 + 23 0.8502 + 24 0.9185 + 25 0.9378 + 26 0.9395 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 5 Occ=2.000000D+00 E=-1.270213D+00 Symmetry=a1 + MO Center= 2.2D-18, 1.2D-16, -5.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.298148 1 O s 20 0.298148 2 O s + 2 0.284026 1 O s 16 0.284026 2 O s + 30 0.238095 3 C s + + Vector 6 Occ=2.000000D+00 E=-1.158922D+00 Symmetry=b2 + MO Center= -5.1D-17, 2.2D-16, -5.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.368429 1 O s 20 -0.368429 2 O s + 2 0.326735 1 O s 16 -0.326735 2 O s + 32 -0.221028 3 C py 1 -0.153577 1 O s + 15 0.153577 2 O s + + Vector 7 Occ=2.000000D+00 E=-8.718428D-01 Symmetry=a1 + MO Center= -9.3D-19, 2.1D-16, 9.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323066 4 C s 48 0.314843 4 C s + 33 0.222663 3 C pz 43 -0.179695 4 C s + 30 0.164004 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.258667D-01 Symmetry=a1 + MO Center= -6.0D-18, 2.6D-16, 3.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.270443 3 C s 47 -0.230942 4 C pz + 6 -0.205292 1 O s 20 -0.205292 2 O s + 4 0.193497 1 O py 18 -0.193497 2 O py + 48 -0.165365 4 C s 34 0.158286 3 C s + + Vector 9 Occ=2.000000D+00 E=-5.344642D-01 Symmetry=a1 + MO Center= -2.8D-18, -2.9D-16, 1.5D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.332173 3 C pz 4 -0.270363 1 O py + 18 0.270363 2 O py 47 -0.258689 4 C pz + 8 -0.201151 1 O py 22 0.201151 2 O py + 51 -0.155881 4 C pz + + Vector 10 Occ=2.000000D+00 E=-5.342921D-01 Symmetry=b2 + MO Center= 9.5D-17, 1.4D-16, 1.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.273394 3 C py 46 0.255102 4 C py + 5 -0.218423 1 O pz 19 0.218423 2 O pz + 9 -0.168649 1 O pz 23 0.168649 2 O pz + 50 0.160988 4 C py 4 -0.157881 1 O py + 18 -0.157881 2 O py + + Vector 11 Occ=2.000000D+00 E=-4.844524D-01 Symmetry=b1 + MO Center= -4.8D-17, -2.4D-16, -3.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.321671 1 O px 17 0.321671 2 O px + 31 0.289262 3 C px 7 0.244597 1 O px + 21 0.244597 2 O px 35 0.175844 3 C px + + Vector 12 Occ=2.000000D+00 E=-4.547576D-01 Symmetry=b2 + MO Center= 2.7D-16, 7.3D-16, 6.9D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.300774 4 C py 58 -0.239280 5 H s + 60 0.239280 6 H s 32 -0.231482 3 C py + 4 0.210207 1 O py 18 0.210207 2 O py + 57 -0.194761 5 H s 59 0.194761 6 H s + 8 0.167381 1 O py 22 0.167381 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.427555D-01 Symmetry=a1 + MO Center= -1.9D-16, -2.6D-16, -4.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.386818 1 O pz 19 0.386818 2 O pz + 9 0.340584 1 O pz 23 0.340584 2 O pz + 48 -0.273263 4 C s 47 0.223552 4 C pz + 33 -0.194129 3 C pz + + Vector 14 Occ=2.000000D+00 E=-3.332844D-01 Symmetry=a2 + MO Center= -3.2D-16, 1.9D-16, -6.9D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428300 1 O px 17 -0.428300 2 O px + 7 0.392495 1 O px 21 -0.392495 2 O px + + Vector 15 Occ=2.000000D+00 E=-3.183799D-01 Symmetry=b2 + MO Center= 1.4D-19, -2.9D-16, -5.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.318583 1 O py 18 0.318583 2 O py + 5 -0.313000 1 O pz 19 0.313000 2 O pz + 8 0.289798 1 O py 22 0.289798 2 O py + 9 -0.257796 1 O pz 23 0.257796 2 O pz + + Vector 16 Occ=2.000000D+00 E=-2.160051D-01 Symmetry=b1 + MO Center= 1.0D-15, -2.5D-17, 9.1D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.547507 4 C px 45 0.439637 4 C px + 3 -0.196282 1 O px 17 -0.196282 2 O px + 7 -0.195185 1 O px 21 -0.195185 2 O px + + Vector 17 Occ=0.000000D+00 E= 3.353329D-01 Symmetry=a1 + MO Center= 5.0D-17, -3.3D-16, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.953887 4 C s 58 -1.562791 5 H s + 60 -1.562791 6 H s 51 0.960426 4 C pz + 37 0.248080 3 C pz 47 0.193484 4 C pz + 6 0.165606 1 O s 20 0.165606 2 O s + + Vector 18 Occ=0.000000D+00 E= 3.548574D-01 Symmetry=b1 + MO Center= 3.0D-15, 1.4D-15, 1.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.917825 3 C px 49 -0.613392 4 C px + 31 0.496184 3 C px 7 -0.401453 1 O px + 21 -0.401453 2 O px 3 -0.230000 1 O px + 17 -0.230000 2 O px 45 -0.167496 4 C px + + Vector 19 Occ=0.000000D+00 E= 3.780289D-01 Symmetry=b2 + MO Center= 9.4D-31, -1.3D-15, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.918436 4 C py 58 1.916978 5 H s + 60 -1.916978 6 H s 36 -0.558135 3 C py + 46 0.327022 4 C py 6 -0.216225 1 O s + 20 0.216225 2 O s + + Vector 20 Occ=0.000000D+00 E= 5.409229D-01 Symmetry=a1 + MO Center= -1.5D-15, -1.4D-16, 1.0D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.603527 3 C s 51 2.441680 4 C pz + 48 -2.192425 4 C s 37 0.979706 3 C pz + 6 -0.835550 1 O s 20 -0.835550 2 O s + 8 -0.485520 1 O py 22 0.485520 2 O py + 9 -0.355050 1 O pz 23 -0.355050 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.488896D-01 Symmetry=a1 + MO Center= -1.1D-15, 5.3D-16, -7.6D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.048805 3 C pz 48 -2.590239 4 C s + 51 1.783822 4 C pz 6 1.370673 1 O s + 20 1.370673 2 O s 8 0.855477 1 O py + 22 -0.855477 2 O py 33 0.278775 3 C pz + 30 0.244068 3 C s 34 -0.244051 3 C s + + Vector 22 Occ=0.000000D+00 E= 6.073668D-01 Symmetry=b2 + MO Center= -6.7D-32, 2.9D-16, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.282473 3 C py 6 1.850764 1 O s + 20 -1.850764 2 O s 50 -1.397188 4 C py + 58 -0.834414 5 H s 60 0.834414 6 H s + 9 0.716600 1 O pz 23 -0.716600 2 O pz + 8 0.544602 1 O py 22 0.544602 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.501713D-01 Symmetry=b1 + MO Center= 6.2D-18, 1.5D-18, 5.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.880111 3 C px 45 -0.745542 4 C px + 31 -0.732306 3 C px 49 0.494140 4 C px + + Vector 24 Occ=0.000000D+00 E= 9.184873D-01 Symmetry=a1 + MO Center= -2.8D-15, 3.3D-14, -2.4D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.665781 3 C pz 48 -1.455792 4 C s + 30 0.773619 3 C s 33 -0.605478 3 C pz + 6 0.492987 1 O s 20 0.492987 2 O s + 47 0.356685 4 C pz 34 -0.329544 3 C s + 57 0.230961 5 H s 59 0.230961 6 H s + + Vector 25 Occ=0.000000D+00 E= 9.377649D-01 Symmetry=a1 + MO Center= -1.4D-15, 4.1D-15, 9.6D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.560787 3 C pz 34 0.957753 3 C s + 44 -0.778930 4 C s 51 0.743979 4 C pz + 30 -0.660146 3 C s 33 -0.544890 3 C pz + 57 -0.464491 5 H s 59 -0.464491 6 H s + 48 0.343289 4 C s 6 0.256814 1 O s + + Vector 26 Occ=0.000000D+00 E= 9.395152D-01 Symmetry=b1 + MO Center= 3.4D-15, 1.4D-16, 7.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.248713 3 C px 49 -1.168499 4 C px + 45 0.826550 4 C px 31 -0.743958 3 C px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.11517513 + + moments of inertia (a.u.) + ------------------ + 306.742848934649 0.000000000000 0.000000000000 + 0.000000000000 158.960399361627 0.000000000000 + 0.000000000000 0.000000000000 147.782449573022 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 9.00 2.00 0.86 2.87 0.99 2.26 0.02 + 2 O 8 9.00 2.00 0.86 2.87 0.99 2.26 0.02 + 3 C 6 5.24 2.00 0.67 1.78 0.26 0.39 0.15 + 4 C 6 6.83 2.00 0.61 2.04 0.63 1.52 0.03 + 5 H 1 0.96 0.53 0.43 + 6 H 1 0.96 0.53 0.43 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -2.000000 0.000000 30.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.703349 0.000000 0.193898 + + 2 2 0 0 -20.962885 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -28.563611 0.000000 76.957661 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -28.047752 0.000000 92.512571 + + + Parallel integral file used 13 records with 0 large values + + Line search: + step= 1.00 grad=-2.6D-02 hess= 1.1D-02 energy= -226.756744 mode=downhill + new step= 1.16 predicted energy= -226.757041 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 1 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 o 8.0000 0.00000000 -1.11154567 -0.70477222 + 2 o 8.0000 0.00000000 1.11154567 -0.70477222 + 3 c 6.0000 0.00000000 0.00000000 -0.06330240 + 4 c 6.0000 0.00000000 0.00000000 1.33238714 + 5 h 1.0000 0.00000000 -0.92674103 1.88947971 + 6 h 1.0000 0.00000000 0.92674103 1.88947971 + + Atomic Mass + ----------- + + o 15.994910 + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 105.2764645240 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.2213101198 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 4 + + Symmetry unique atoms + + 1 3 4 5 + + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + van der Waals surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.10051675 -1.33182639 1.720 + 2 0.00000000 2.10051675 -1.33182639 1.720 + 3 0.00000000 0.00000000 -0.11962420 2.000 + 4 0.00000000 0.00000000 2.51784661 2.000 + 5 0.00000000 -1.75128661 3.57059892 1.300 + 6 0.00000000 1.75128661 3.57059892 1.300 + number of segments per atom = 320 + number of points per atom = 320 + atom ( nspa, nppa ) + ---------------------- + 1 ( 197, 0 ) 0 + 2 ( 197, 0 ) 0 + 3 ( 100, 0 ) 0 + 4 ( 184, 0 ) 0 + 5 ( 120, 0 ) 0 + 6 ( 120, 0 ) 0 + number of -cosmo- surface points = 918 + molecular surface = 87.625 angstrom**2 + molecular volume = 68.428 angstrom**3 + G(cav/disp) = 1.298 kcal/mol + -lineq- algorithm = 0 + -bem- low level = 3 + -bem- from -icosahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + old potential + + + + ao basis = "ao basis" + functions = 60 + atoms = 6 + closed shells = 16 + open shells = 0 + charge = -2.00 + wavefunction = RHF + input vectors = ./cosmo_h2cco2_opt.movecs + output vectors = ./cosmo_h2cco2_opt.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + + Forming initial guess at 12.7s + + + Loading old vectors from job with title : + +old potential + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + + Starting SCF solution at 12.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + Alternative 1 + -atmefc- energy = 12.524822489734 + -elcefc- energy = -13.358906549789 + -efcefc- energy = 0.419909674463 + -lambda- energy = 0.002867644436 + -solnrg- energy = -0.414174385592 + -allefc- energy = -0.834084060055 -0.839819348927 + -ecos - energy = 12.944732164197 + Alternative 2 + -atmefc- energy = 12.524822489734 + -elcefc- energy = -13.358906549789 + -solnrg- energy = -0.417042030028 + -allefc- energy = -0.834084060055 + -ecos - energy = 12.944732164197 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871348 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.512D+04 #integrals = 4.832D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -226.7566242554 5.73D-02 1.47D-02 13.0 + Alternative 1 + -atmefc- energy = 12.518160839812 + -elcefc- energy = -13.351099338600 + -efcefc- energy = 0.419358111680 + -lambda- energy = 0.002888862286 + -solnrg- energy = -0.413580387108 + -allefc- energy = -0.832938498788 -0.838716223361 + -ecos - energy = 12.937518951492 + Alternative 2 + -atmefc- energy = 12.518160839812 + -elcefc- energy = -13.351099338600 + -solnrg- energy = -0.416469249394 + -allefc- energy = -0.832938498788 + -ecos - energy = 12.937518951492 + 2 -226.7569379205 3.06D-03 2.09D-03 13.2 + Alternative 1 + -atmefc- energy = 12.516811391152 + -elcefc- energy = -13.349495205688 + -efcefc- energy = 0.419234138370 + -lambda- energy = 0.002892231102 + -solnrg- energy = -0.413449676166 + -allefc- energy = -0.832683814535 -0.838468276739 + -ecos - energy = 12.936045529522 + Alternative 2 + -atmefc- energy = 12.516811391152 + -elcefc- energy = -13.349495205688 + -solnrg- energy = -0.416341907268 + -allefc- energy = -0.832683814535 + -ecos - energy = 12.936045529522 + 3 -226.7569402420 6.86D-04 3.74D-04 13.4 + Alternative 1 + -atmefc- energy = 12.516506024756 + -elcefc- energy = -13.349132708190 + -efcefc- energy = 0.419206376236 + -lambda- energy = 0.002893034519 + -solnrg- energy = -0.413420307198 + -allefc- energy = -0.832626683434 -0.838412752472 + -ecos - energy = 12.935712400992 + Alternative 2 + -atmefc- energy = 12.516506024756 + -elcefc- energy = -13.349132708190 + -solnrg- energy = -0.416313341717 + -allefc- energy = -0.832626683434 + -ecos - energy = 12.935712400992 + 4 -226.7569403368 1.54D-04 8.25D-05 13.7 + Alternative 1 + -atmefc- energy = 12.516438238672 + -elcefc- energy = -13.349052295931 + -efcefc- energy = 0.419200240846 + -lambda- energy = 0.002893212217 + -solnrg- energy = -0.413413816412 + -allefc- energy = -0.832614057258 -0.838400481692 + -ecos - energy = 12.935638479519 + Alternative 2 + -atmefc- energy = 12.516438238672 + -elcefc- energy = -13.349052295931 + -solnrg- energy = -0.416307028629 + -allefc- energy = -0.832614057258 + -ecos - energy = 12.935638479519 + 5 -226.7569403414 3.48D-05 2.03D-05 13.9 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -226.7569403414 + (electrostatic) solvation energy = 226.7569403414 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -226.756940341442 + One-electron energy = -549.340037303429 + Two-electron energy = 204.370993958501 + Nuclear repulsion energy = 105.276464523967 + COSMO energy = 12.935638479519 + + Time for solution = 1.2s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Final eigenvalues + ----------------- + + 1 + 1 -20.4039 + 2 -20.4039 + 3 -11.2411 + 4 -11.0888 + 5 -1.2767 + 6 -1.1655 + 7 -0.8668 + 8 -0.6259 + 9 -0.5362 + 10 -0.5350 + 11 -0.4881 + 12 -0.4565 + 13 -0.3411 + 14 -0.3353 + 15 -0.3211 + 16 -0.2132 + 17 0.3359 + 18 0.3575 + 19 0.3799 + 20 0.5414 + 21 0.5475 + 22 0.6107 + 23 0.8512 + 24 0.9242 + 25 0.9375 + 26 0.9379 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 5 Occ=2.000000D+00 E=-1.276683D+00 Symmetry=a1 + MO Center= 2.4D-18, 2.0D-16, -5.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.296084 1 O s 20 0.296084 2 O s + 2 0.283971 1 O s 16 0.283971 2 O s + 30 0.240115 3 C s + + Vector 6 Occ=2.000000D+00 E=-1.165490D+00 Symmetry=b2 + MO Center= 1.3D-32, -3.0D-16, -5.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.365727 1 O s 20 -0.365727 2 O s + 2 0.326074 1 O s 16 -0.326074 2 O s + 32 -0.226289 3 C py 1 -0.153357 1 O s + 15 0.153357 2 O s + + Vector 7 Occ=2.000000D+00 E=-8.668048D-01 Symmetry=a1 + MO Center= 4.0D-19, 3.5D-16, 9.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.322718 4 C s 48 0.315721 4 C s + 33 0.221254 3 C pz 43 -0.179516 4 C s + 30 0.161033 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.258673D-01 Symmetry=a1 + MO Center= -7.1D-18, 2.9D-16, 2.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.270063 3 C s 47 -0.222228 4 C pz + 6 -0.209729 1 O s 20 -0.209729 2 O s + 4 0.201686 1 O py 18 -0.201686 2 O py + 48 -0.162333 4 C s 8 0.153716 1 O py + 22 -0.153716 2 O py 34 0.154122 3 C s + + Vector 9 Occ=2.000000D+00 E=-5.362238D-01 Symmetry=a1 + MO Center= -5.1D-18, -2.7D-16, 1.8D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.330009 3 C pz 4 -0.265443 1 O py + 18 0.265443 2 O py 47 -0.259383 4 C pz + 8 -0.196114 1 O py 22 0.196114 2 O py + 51 -0.153951 4 C pz + + Vector 10 Occ=2.000000D+00 E=-5.349831D-01 Symmetry=b2 + MO Center= 1.2D-16, 8.5D-17, 7.6D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.283385 3 C py 46 0.238089 4 C py + 5 -0.225329 1 O pz 19 0.225329 2 O pz + 9 -0.173862 1 O pz 23 0.173862 2 O pz + 4 -0.170828 1 O py 18 -0.170828 2 O py + 50 0.154621 4 C py + + Vector 11 Occ=2.000000D+00 E=-4.880744D-01 Symmetry=b1 + MO Center= -5.5D-17, -1.2D-16, -3.8D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.323093 1 O px 17 0.323093 2 O px + 31 0.290444 3 C px 7 0.244644 1 O px + 21 0.244644 2 O px 35 0.173916 3 C px + + Vector 12 Occ=2.000000D+00 E=-4.564600D-01 Symmetry=b2 + MO Center= 2.6D-16, 8.6D-16, 8.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.311386 4 C py 58 -0.245542 5 H s + 60 0.245542 6 H s 32 -0.218489 3 C py + 4 0.206953 1 O py 18 0.206953 2 O py + 57 -0.200486 5 H s 59 0.200486 6 H s + 8 0.164207 1 O py 22 0.164207 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.411400D-01 Symmetry=a1 + MO Center= -1.9D-16, -2.4D-16, -3.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.385794 1 O pz 19 0.385794 2 O pz + 9 0.339339 1 O pz 23 0.339339 2 O pz + 48 -0.276522 4 C s 47 0.230067 4 C pz + 33 -0.197368 3 C pz + + Vector 14 Occ=2.000000D+00 E=-3.352808D-01 Symmetry=a2 + MO Center= -3.8D-16, 2.5D-16, -6.9D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428461 1 O px 17 -0.428461 2 O px + 7 0.391958 1 O px 21 -0.391958 2 O px + + Vector 15 Occ=2.000000D+00 E=-3.211055D-01 Symmetry=b2 + MO Center= -1.5D-18, 1.6D-16, -5.7D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.317519 1 O pz 19 0.317519 2 O pz + 4 0.313081 1 O py 18 0.313081 2 O py + 8 0.283856 1 O py 22 0.283856 2 O py + 9 -0.262023 1 O pz 23 0.262023 2 O pz + + Vector 16 Occ=2.000000D+00 E=-2.132278D-01 Symmetry=b1 + MO Center= 1.1D-15, -8.6D-17, 9.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.553925 4 C px 45 0.441511 4 C px + 3 -0.191868 1 O px 7 -0.191000 1 O px + 17 -0.191868 2 O px 21 -0.191000 2 O px + + Vector 17 Occ=0.000000D+00 E= 3.358530D-01 Symmetry=a1 + MO Center= 5.2D-17, -6.3D-17, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.957745 4 C s 58 -1.561565 5 H s + 60 -1.561565 6 H s 51 0.959421 4 C pz + 37 0.249085 3 C pz 47 0.193264 4 C pz + 6 0.171939 1 O s 20 0.171939 2 O s + + Vector 18 Occ=0.000000D+00 E= 3.575097D-01 Symmetry=b1 + MO Center= -9.8D-18, 1.6D-16, 1.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.922224 3 C px 49 -0.602711 4 C px + 31 0.496811 3 C px 7 -0.409016 1 O px + 21 -0.409016 2 O px 3 -0.233176 1 O px + 17 -0.233176 2 O px 45 -0.163803 4 C px + + Vector 19 Occ=0.000000D+00 E= 3.798802D-01 Symmetry=b2 + MO Center= -7.1D-21, -6.5D-16, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.920225 4 C py 58 1.917086 5 H s + 60 -1.917086 6 H s 36 -0.574051 3 C py + 46 0.328469 4 C py 6 -0.228838 1 O s + 20 0.228838 2 O s + + Vector 20 Occ=0.000000D+00 E= 5.414023D-01 Symmetry=a1 + MO Center= -3.2D-18, 2.0D-16, 9.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.605844 3 C s 51 2.390872 4 C pz + 48 -2.097757 4 C s 37 0.910040 3 C pz + 6 -0.884364 1 O s 20 -0.884364 2 O s + 8 -0.509974 1 O py 22 0.509974 2 O py + 9 -0.350160 1 O pz 23 -0.350160 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.475017D-01 Symmetry=a1 + MO Center= 9.8D-18, -2.0D-16, -7.0D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.033846 3 C pz 48 -2.566296 4 C s + 51 1.791461 4 C pz 6 1.357061 1 O s + 20 1.357061 2 O s 8 0.843647 1 O py + 22 -0.843647 2 O py 33 0.279757 3 C pz + 30 0.238798 3 C s 34 -0.232287 3 C s + + Vector 22 Occ=0.000000D+00 E= 6.107054D-01 Symmetry=b2 + MO Center= -1.3D-18, -5.9D-16, 2.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.357866 3 C py 6 1.914253 1 O s + 20 -1.914253 2 O s 50 -1.378179 4 C py + 58 -0.814111 5 H s 60 0.814111 6 H s + 9 0.718105 1 O pz 23 -0.718105 2 O pz + 8 0.556225 1 O py 22 0.556225 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.511860D-01 Symmetry=b1 + MO Center= 1.6D-16, 3.2D-17, 5.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.914594 3 C px 31 -0.753036 3 C px + 45 -0.723543 4 C px 49 0.461916 4 C px + + Vector 24 Occ=0.000000D+00 E= 9.242045D-01 Symmetry=a1 + MO Center= -2.9D-15, 2.9D-14, -2.8D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.691112 3 C pz 48 -1.441864 4 C s + 30 0.729067 3 C s 33 -0.624950 3 C pz + 6 0.466726 1 O s 20 0.466726 2 O s + 47 0.364535 4 C pz 34 -0.223887 3 C s + 5 -0.221125 1 O pz 19 -0.221125 2 O pz + + Vector 25 Occ=0.000000D+00 E= 9.374511D-01 Symmetry=a1 + MO Center= -7.7D-16, 5.2D-15, 1.0D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.436097 3 C pz 34 0.960720 3 C s + 51 0.788768 4 C pz 44 -0.741920 4 C s + 30 -0.655779 3 C s 33 -0.560174 3 C pz + 57 -0.481564 5 H s 59 -0.481564 6 H s + 48 0.417622 4 C s 6 0.211323 1 O s + + Vector 26 Occ=0.000000D+00 E= 9.378952D-01 Symmetry=b1 + MO Center= 2.8D-15, -3.7D-18, 8.1D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.220301 3 C px 49 -1.177647 4 C px + 45 0.847248 4 C px 31 -0.719438 3 C px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.11428473 + + moments of inertia (a.u.) + ------------------ + 305.255469482350 0.000000000000 0.000000000000 + 0.000000000000 157.928917964481 0.000000000000 + 0.000000000000 0.000000000000 147.326551517868 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.99 2.00 0.86 2.87 0.99 2.25 0.02 + 2 O 8 8.99 2.00 0.86 2.87 0.99 2.25 0.02 + 3 C 6 5.25 2.00 0.67 1.79 0.26 0.39 0.15 + 4 C 6 6.84 2.00 0.61 2.04 0.63 1.53 0.03 + 5 H 1 0.96 0.53 0.44 + 6 H 1 0.96 0.53 0.44 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -2.000000 0.000000 30.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 0.597764 0.000000 0.221310 + + 2 2 0 0 -20.983387 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -28.494495 0.000000 76.728739 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -28.140159 0.000000 92.001706 + + + Parallel integral file used 12 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + old potential + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 o 0.000000 -2.100517 -1.331826 0.000000 0.004410 0.005869 + 2 o 0.000000 2.100517 -1.331826 0.000000 -0.004410 0.005869 + 3 c 0.000000 0.000000 -0.119624 0.000000 0.000000 0.003300 + 4 c 0.000000 0.000000 2.517847 0.000000 0.000000 -0.012718 + 5 h 0.000000 -1.751287 3.570599 0.000000 -0.000043 -0.001160 + 6 h 0.000000 1.751287 3.570599 0.000000 0.000043 -0.001160 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.05 | 0.17 | + ---------------------------------------- + | WALL | 0.05 | 0.17 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -226.75694034 -1.5D-02 0.01504 0.00468 0.04492 0.15068 14.1 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.28336 -0.00675 + 2 Stretch 2 3 1.28336 -0.00675 + 3 Stretch 3 4 1.39569 -0.01504 + 4 Stretch 4 5 1.08130 -0.00056 + 5 Stretch 4 6 1.08130 -0.00056 + 6 Bend 1 3 2 120.02176 0.00246 + 7 Bend 1 3 4 119.98912 -0.00123 + 8 Bend 2 3 4 119.98912 -0.00123 + 9 Bend 3 4 5 121.01137 -0.00037 + 10 Bend 3 4 6 121.01137 -0.00037 + 11 Bend 5 4 6 117.97726 0.00073 + 12 Torsion 1 3 4 5 0.00000 0.00000 + 13 Torsion 1 3 4 6 180.00000 0.00000 + 14 Torsion 2 3 4 5 180.00000 0.00000 + 15 Torsion 2 3 4 6 0.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + van der Waals surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.10206324 -1.36374877 1.720 + 2 0.00000000 2.10206324 -1.36374877 1.720 + 3 0.00000000 0.00000000 -0.13041692 2.000 + 4 0.00000000 0.00000000 2.53748282 2.000 + 5 0.00000000 -1.74885026 3.59809956 1.300 + 6 0.00000000 1.74885026 3.59809956 1.300 + number of segments per atom = 320 + number of points per atom = 320 + atom ( nspa, nppa ) + ---------------------- + 1 ( 197, 0 ) 0 + 2 ( 197, 0 ) 0 + 3 ( 96, 0 ) 0 + 4 ( 184, 0 ) 0 + 5 ( 120, 0 ) 0 + 6 ( 120, 0 ) 0 + number of -cosmo- surface points = 914 + molecular surface = 88.179 angstrom**2 + molecular volume = 68.531 angstrom**3 + G(cav/disp) = 1.301 kcal/mol + -lineq- algorithm = 0 + -bem- low level = 3 + -bem- from -icosahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + old potential + + + + ao basis = "ao basis" + functions = 60 + atoms = 6 + closed shells = 16 + open shells = 0 + charge = -2.00 + wavefunction = RHF + input vectors = ./cosmo_h2cco2_opt.movecs + output vectors = ./cosmo_h2cco2_opt.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + + Forming initial guess at 14.1s + + + Loading old vectors from job with title : + +old potential + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + + Starting SCF solution at 14.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + Alternative 1 + -atmefc- energy = 12.501655002577 + -elcefc- energy = -13.333447452893 + -efcefc- energy = 0.418770183865 + -lambda- energy = 0.002873958707 + -solnrg- energy = -0.413022266451 + -allefc- energy = -0.831792450316 -0.837540367731 + -ecos - energy = 12.920425186442 + Alternative 2 + -atmefc- energy = 12.501655002577 + -elcefc- energy = -13.333447452893 + -solnrg- energy = -0.415896225158 + -allefc- energy = -0.831792450316 + -ecos - energy = 12.920425186442 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871348 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.510D+04 #integrals = 4.823D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -226.7570692968 4.28D-02 1.05D-02 14.4 + Alternative 1 + -atmefc- energy = 12.504262762790 + -elcefc- energy = -13.336337935195 + -efcefc- energy = 0.418906779748 + -lambda- energy = 0.002869193546 + -solnrg- energy = -0.413168392657 + -allefc- energy = -0.832075172405 -0.837813559497 + -ecos - energy = 12.923169542538 + Alternative 2 + -atmefc- energy = 12.504262762790 + -elcefc- energy = -13.336337935195 + -solnrg- energy = -0.416037586203 + -allefc- energy = -0.832075172405 + -ecos - energy = 12.923169542538 + 2 -226.7572205907 1.10D-03 2.74D-04 14.6 + Alternative 1 + -atmefc- energy = 12.504449160401 + -elcefc- energy = -13.336544167241 + -efcefc- energy = 0.418916160883 + -lambda- energy = 0.002868657463 + -solnrg- energy = -0.413178845957 + -allefc- energy = -0.832095006840 -0.837832321765 + -ecos - energy = 12.923365321284 + Alternative 2 + -atmefc- energy = 12.504449160401 + -elcefc- energy = -13.336544167241 + -solnrg- energy = -0.416047503420 + -allefc- energy = -0.832095006840 + -ecos - energy = 12.923365321284 + 3 -226.7572207091 5.80D-05 1.61D-05 14.9 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -226.7572207091 + (electrostatic) solvation energy = 226.7572207091 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -226.757220709072 + One-electron energy = -547.953068506574 + Two-electron energy = 203.671893163185 + Nuclear repulsion energy = 104.600589313033 + COSMO energy = 12.923365321284 + + Time for solution = 0.7s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Final eigenvalues + ----------------- + + 1 + 1 -20.4059 + 2 -20.4058 + 3 -11.2463 + 4 -11.0927 + 5 -1.2742 + 6 -1.1632 + 7 -0.8644 + 8 -0.6272 + 9 -0.5356 + 10 -0.5333 + 11 -0.4861 + 12 -0.4567 + 13 -0.3425 + 14 -0.3352 + 15 -0.3216 + 16 -0.2140 + 17 0.3344 + 18 0.3517 + 19 0.3792 + 20 0.5368 + 21 0.5491 + 22 0.6060 + 23 0.8520 + 24 0.9202 + 25 0.9352 + 26 0.9366 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 5 Occ=2.000000D+00 E=-1.274173D+00 Symmetry=a1 + MO Center= 2.6D-18, 2.3D-16, -5.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.297870 1 O s 20 0.297870 2 O s + 2 0.284751 1 O s 16 0.284751 2 O s + 30 0.238383 3 C s + + Vector 6 Occ=2.000000D+00 E=-1.163242D+00 Symmetry=b2 + MO Center= 2.6D-18, -9.9D-17, -5.8D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.367491 1 O s 20 -0.367491 2 O s + 2 0.326751 1 O s 16 -0.326751 2 O s + 32 -0.223144 3 C py 1 -0.153542 1 O s + 15 0.153542 2 O s + + Vector 7 Occ=2.000000D+00 E=-8.643566D-01 Symmetry=a1 + MO Center= -1.5D-32, -5.8D-18, 9.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323174 4 C s 48 0.317899 4 C s + 33 0.215908 3 C pz 43 -0.179392 4 C s + 30 0.161249 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.271612D-01 Symmetry=a1 + MO Center= -4.5D-18, 6.1D-17, 2.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.272573 3 C s 47 -0.220869 4 C pz + 6 -0.210495 1 O s 20 -0.210495 2 O s + 4 0.199814 1 O py 18 -0.199814 2 O py + 48 -0.161495 4 C s 34 0.158783 3 C s + 8 0.152106 1 O py 22 -0.152106 2 O py + + Vector 9 Occ=2.000000D+00 E=-5.355947D-01 Symmetry=a1 + MO Center= -1.7D-18, -2.6D-16, 1.6D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.330707 3 C pz 4 -0.266525 1 O py + 18 0.266525 2 O py 47 -0.257864 4 C pz + 8 -0.197394 1 O py 22 0.197394 2 O py + 51 -0.152899 4 C pz + + Vector 10 Occ=2.000000D+00 E=-5.332517D-01 Symmetry=b2 + MO Center= 2.4D-21, -2.0D-17, 8.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.283795 3 C py 46 0.238937 4 C py + 5 -0.225556 1 O pz 19 0.225556 2 O pz + 9 -0.173999 1 O pz 23 0.173999 2 O pz + 4 -0.168846 1 O py 18 -0.168846 2 O py + 50 0.154351 4 C py + + Vector 11 Occ=2.000000D+00 E=-4.861008D-01 Symmetry=b1 + MO Center= -5.5D-17, -1.0D-16, -4.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.324192 1 O px 17 0.324192 2 O px + 31 0.288837 3 C px 7 0.246160 1 O px + 21 0.246160 2 O px 35 0.175495 3 C px + + Vector 12 Occ=2.000000D+00 E=-4.567337D-01 Symmetry=b2 + MO Center= 4.7D-33, 2.3D-16, 8.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.311886 4 C py 58 -0.244012 5 H s + 60 0.244012 6 H s 32 -0.219100 3 C py + 4 0.203128 1 O py 18 0.203128 2 O py + 57 -0.200371 5 H s 59 0.200371 6 H s + 8 0.161089 1 O py 22 0.161089 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.424933D-01 Symmetry=a1 + MO Center= -1.9D-16, 6.0D-16, -3.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.384544 1 O pz 19 0.384544 2 O pz + 9 0.339021 1 O pz 23 0.339021 2 O pz + 48 -0.269301 4 C s 47 0.229938 4 C pz + 33 -0.196869 3 C pz + + Vector 14 Occ=2.000000D+00 E=-3.352427D-01 Symmetry=a2 + MO Center= 2.8D-19, 9.6D-17, -7.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428547 1 O px 17 -0.428547 2 O px + 7 0.392076 1 O px 21 -0.392076 2 O px + + Vector 15 Occ=2.000000D+00 E=-3.215908D-01 Symmetry=b2 + MO Center= -3.6D-19, 2.4D-16, -6.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.317771 1 O py 18 0.317771 2 O py + 5 -0.314047 1 O pz 19 0.314047 2 O pz + 8 0.287785 1 O py 22 0.287785 2 O py + 9 -0.258535 1 O pz 23 0.258535 2 O pz + + Vector 16 Occ=2.000000D+00 E=-2.139869D-01 Symmetry=b1 + MO Center= 1.1D-15, 2.4D-17, 9.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.554493 4 C px 45 0.441800 4 C px + 3 -0.189161 1 O px 7 -0.188682 1 O px + 17 -0.189161 2 O px 21 -0.188682 2 O px + + Vector 17 Occ=0.000000D+00 E= 3.343947D-01 Symmetry=a1 + MO Center= 5.2D-17, -9.5D-17, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.969180 4 C s 58 -1.559761 5 H s + 60 -1.559761 6 H s 51 0.951924 4 C pz + 37 0.237711 3 C pz 47 0.189772 4 C pz + 6 0.165264 1 O s 20 0.165264 2 O s + + Vector 18 Occ=0.000000D+00 E= 3.516840D-01 Symmetry=b1 + MO Center= 9.6D-18, 4.1D-17, 1.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.907481 3 C px 49 -0.587021 4 C px + 31 0.497060 3 C px 7 -0.404427 1 O px + 21 -0.404427 2 O px 3 -0.233316 1 O px + 17 -0.233316 2 O px 45 -0.167575 4 C px + + Vector 19 Occ=0.000000D+00 E= 3.792383D-01 Symmetry=b2 + MO Center= -4.6D-21, 7.8D-16, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.897041 5 H s 60 -1.897041 6 H s + 50 1.884782 4 C py 36 -0.529010 3 C py + 46 0.328029 4 C py 6 -0.207270 1 O s + 20 0.207270 2 O s + + Vector 20 Occ=0.000000D+00 E= 5.368351D-01 Symmetry=a1 + MO Center= -2.2D-18, -2.0D-16, 9.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.444263 3 C s 51 2.293863 4 C pz + 48 -1.920434 4 C s 6 -0.887349 1 O s + 20 -0.887349 2 O s 37 0.805518 3 C pz + 8 -0.514974 1 O py 22 0.514974 2 O py + 9 -0.350899 1 O pz 23 -0.350899 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.491351D-01 Symmetry=a1 + MO Center= 2.0D-17, -3.5D-16, -3.6D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.042188 3 C pz 48 -2.524906 4 C s + 51 1.825496 4 C pz 6 1.343959 1 O s + 20 1.343959 2 O s 8 0.838832 1 O py + 22 -0.838832 2 O py 33 0.286777 3 C pz + 30 0.244927 3 C s 34 -0.212288 3 C s + + Vector 22 Occ=0.000000D+00 E= 6.059846D-01 Symmetry=b2 + MO Center= -1.3D-18, -2.4D-16, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.240389 3 C py 6 1.841193 1 O s + 20 -1.841193 2 O s 50 -1.330423 4 C py + 58 -0.818871 5 H s 60 0.818871 6 H s + 9 0.709558 1 O pz 23 -0.709558 2 O pz + 8 0.540074 1 O py 22 0.540074 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.519632D-01 Symmetry=b1 + MO Center= 1.6D-16, 3.1D-17, 5.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.907444 3 C px 31 -0.758045 3 C px + 45 -0.725019 4 C px 49 0.465814 4 C px + + Vector 24 Occ=0.000000D+00 E= 9.202464D-01 Symmetry=a1 + MO Center= -1.9D-15, 3.5D-14, 5.8D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -1.371333 4 C s 37 1.289978 3 C pz + 30 0.871268 3 C s 34 -0.620571 3 C s + 33 -0.482027 3 C pz 6 0.444768 1 O s + 20 0.444768 2 O s 51 -0.435655 4 C pz + 47 0.395381 4 C pz 57 0.311577 5 H s + + Vector 25 Occ=0.000000D+00 E= 9.352409D-01 Symmetry=a1 + MO Center= -2.0D-15, 3.9D-15, 7.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.683184 3 C pz 34 0.822348 3 C s + 51 0.789538 4 C pz 33 -0.723937 3 C pz + 44 -0.657154 4 C s 57 -0.434912 5 H s + 59 -0.434912 6 H s 30 -0.418022 3 C s + 6 0.298272 1 O s 20 0.298272 2 O s + + Vector 26 Occ=0.000000D+00 E= 9.366120D-01 Symmetry=b1 + MO Center= 2.8D-15, 3.6D-17, 8.1D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.213547 3 C px 49 -1.172329 4 C px + 45 0.847004 4 C px 31 -0.717785 3 C px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.12910468 + + moments of inertia (a.u.) + ------------------ + 309.610628890628 0.000000000000 0.000000000000 + 0.000000000000 162.093356180168 0.000000000000 + 0.000000000000 0.000000000000 147.517272710460 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 3 C 6 5.25 2.00 0.67 1.77 0.27 0.39 0.15 + 4 C 6 6.84 2.00 0.61 2.03 0.64 1.54 0.03 + 5 H 1 0.96 0.53 0.43 + 6 H 1 0.96 0.53 0.43 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -2.000000 0.000000 30.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 0.641767 0.000000 -0.181386 + + 2 2 0 0 -21.033482 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -28.507509 0.000000 76.815672 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -28.301840 0.000000 94.384578 + + + Parallel integral file used 12 records with 0 large values + + Line search: + step= 1.00 grad=-7.4D-04 hess= 4.6D-04 energy= -226.757221 mode=downhill + new step= 0.81 predicted energy= -226.757238 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 o 8.0000 0.00000000 -1.11221357 -0.71838994 + 2 o 8.0000 0.00000000 1.11221357 -0.71838994 + 3 c 6.0000 0.00000000 0.00000000 -0.06790845 + 4 c 6.0000 0.00000000 0.00000000 1.34076392 + 5 h 1.0000 0.00000000 -0.92570297 1.90121206 + 6 h 1.0000 0.00000000 0.92570297 1.90121206 + + Atomic Mass + ----------- + + o 15.994910 + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 104.7305414315 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -0.1033340368 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 4 + + Symmetry unique atoms + + 1 3 4 5 + + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + van der Waals surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.10177889 -1.35756013 1.720 + 2 0.00000000 2.10177889 -1.35756013 1.720 + 3 0.00000000 0.00000000 -0.12832836 2.000 + 4 0.00000000 0.00000000 2.53367643 2.000 + 5 0.00000000 -1.74932496 3.59276983 1.300 + 6 0.00000000 1.74932496 3.59276983 1.300 + number of segments per atom = 320 + number of points per atom = 320 + atom ( nspa, nppa ) + ---------------------- + 1 ( 197, 0 ) 0 + 2 ( 197, 0 ) 0 + 3 ( 100, 0 ) 0 + 4 ( 184, 0 ) 0 + 5 ( 120, 0 ) 0 + 6 ( 120, 0 ) 0 + number of -cosmo- surface points = 918 + molecular surface = 88.069 angstrom**2 + molecular volume = 68.511 angstrom**3 + G(cav/disp) = 1.300 kcal/mol + -lineq- algorithm = 0 + -bem- low level = 3 + -bem- from -icosahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + old potential + + + + ao basis = "ao basis" + functions = 60 + atoms = 6 + closed shells = 16 + open shells = 0 + charge = -2.00 + wavefunction = RHF + input vectors = ./cosmo_h2cco2_opt.movecs + output vectors = ./cosmo_h2cco2_opt.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + + Forming initial guess at 14.9s + + + Loading old vectors from job with title : + +old potential + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + + Starting SCF solution at 14.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + Alternative 1 + -atmefc- energy = 12.507277227610 + -elcefc- energy = -13.339528715259 + -efcefc- energy = 0.418998575812 + -lambda- energy = 0.002872831988 + -solnrg- energy = -0.413252911837 + -allefc- energy = -0.832251487650 -0.837997151625 + -ecos - energy = 12.926275803422 + Alternative 2 + -atmefc- energy = 12.507277227610 + -elcefc- energy = -13.339528715259 + -solnrg- energy = -0.416125743825 + -allefc- energy = -0.832251487650 + -ecos - energy = 12.926275803422 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871348 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.512D+04 #integrals = 4.825D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -226.7572313772 8.23D-03 2.01D-03 15.2 + Alternative 1 + -atmefc- energy = 12.506815562874 + -elcefc- energy = -13.339017668637 + -efcefc- energy = 0.418974691850 + -lambda- energy = 0.002873638969 + -solnrg- energy = -0.413227413912 + -allefc- energy = -0.832202105763 -0.837949383701 + -ecos - energy = 12.925790254724 + Alternative 2 + -atmefc- energy = 12.506815562874 + -elcefc- energy = -13.339017668637 + -solnrg- energy = -0.416101052881 + -allefc- energy = -0.832202105763 + -ecos - energy = 12.925790254724 + 2 -226.7572369806 1.38D-04 3.84D-05 15.4 + Alternative 1 + -atmefc- energy = 12.506766136650 + -elcefc- energy = -13.338962291831 + -efcefc- energy = 0.418971855396 + -lambda- energy = 0.002873777806 + -solnrg- energy = -0.413224299785 + -allefc- energy = -0.832196155181 -0.837943710792 + -ecos - energy = 12.925737992046 + Alternative 2 + -atmefc- energy = 12.506766136650 + -elcefc- energy = -13.338962291831 + -solnrg- energy = -0.416098077591 + -allefc- energy = -0.832196155181 + -ecos - energy = 12.925737992046 + 3 -226.7572369827 1.29D-05 5.26D-06 15.6 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -226.7572369827 + (electrostatic) solvation energy = 226.7572369827 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -226.757236982651 + One-electron energy = -548.219971031474 + Two-electron energy = 203.806454625283 + Nuclear repulsion energy = 104.730541431495 + COSMO energy = 12.925737992046 + + Time for solution = 0.7s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Final eigenvalues + ----------------- + + 1 + 1 -20.4055 + 2 -20.4054 + 3 -11.2453 + 4 -11.0920 + 5 -1.2747 + 6 -1.1637 + 7 -0.8648 + 8 -0.6269 + 9 -0.5357 + 10 -0.5336 + 11 -0.4865 + 12 -0.4567 + 13 -0.3422 + 14 -0.3352 + 15 -0.3215 + 16 -0.2138 + 17 0.3347 + 18 0.3528 + 19 0.3794 + 20 0.5378 + 21 0.5488 + 22 0.6069 + 23 0.8518 + 24 0.9211 + 25 0.9356 + 26 0.9369 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 5 Occ=2.000000D+00 E=-1.274653D+00 Symmetry=a1 + MO Center= -3.7D-20, -1.2D-16, -5.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.297527 1 O s 20 0.297527 2 O s + 2 0.284603 1 O s 16 0.284603 2 O s + 30 0.238716 3 C s + + Vector 6 Occ=2.000000D+00 E=-1.163672D+00 Symmetry=b2 + MO Center= 2.6D-18, 7.7D-17, -5.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.367156 1 O s 20 -0.367156 2 O s + 2 0.326621 1 O s 16 -0.326621 2 O s + 32 -0.223750 3 C py 1 -0.153506 1 O s + 15 0.153506 2 O s + + Vector 7 Occ=2.000000D+00 E=-8.648227D-01 Symmetry=a1 + MO Center= 5.5D-19, -2.3D-17, 9.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323088 4 C s 48 0.317480 4 C s + 33 0.216936 3 C pz 43 -0.179415 4 C s + 30 0.161217 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.269100D-01 Symmetry=a1 + MO Center= -1.9D-32, 4.5D-17, 2.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.272087 3 C s 47 -0.221137 4 C pz + 6 -0.210350 1 O s 20 -0.210350 2 O s + 4 0.200175 1 O py 18 -0.200175 2 O py + 48 -0.161691 4 C s 34 0.157902 3 C s + 8 0.152416 1 O py 22 -0.152416 2 O py + + Vector 9 Occ=2.000000D+00 E=-5.357192D-01 Symmetry=a1 + MO Center= -2.4D-18, -1.1D-16, 1.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.330579 3 C pz 4 -0.266317 1 O py + 18 0.266317 2 O py 47 -0.258162 4 C pz + 8 -0.197148 1 O py 22 0.197148 2 O py + 51 -0.153099 4 C pz + + Vector 10 Occ=2.000000D+00 E=-5.335855D-01 Symmetry=b2 + MO Center= 1.9D-21, 5.3D-17, 8.1D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.283730 3 C py 46 0.238761 4 C py + 5 -0.225518 1 O pz 19 0.225518 2 O pz + 9 -0.173976 1 O pz 23 0.173976 2 O pz + 4 -0.169240 1 O py 18 -0.169240 2 O py + 50 0.154407 4 C py + + Vector 11 Occ=2.000000D+00 E=-4.864762D-01 Symmetry=b1 + MO Center= -5.4D-17, 6.8D-17, -4.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.323981 1 O px 17 0.323981 2 O px + 31 0.289145 3 C px 7 0.245867 1 O px + 21 0.245867 2 O px 35 0.175200 3 C px + + Vector 12 Occ=2.000000D+00 E=-4.566803D-01 Symmetry=b2 + MO Center= -3.1D-21, 6.9D-17, 8.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.311808 4 C py 58 -0.244301 5 H s + 60 0.244301 6 H s 32 -0.218969 3 C py + 4 0.203860 1 O py 18 0.203860 2 O py + 57 -0.200402 5 H s 59 0.200402 6 H s + 8 0.161685 1 O py 22 0.161685 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.422337D-01 Symmetry=a1 + MO Center= 3.1D-18, -5.2D-17, -3.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.384790 1 O pz 19 0.384790 2 O pz + 9 0.339086 1 O pz 23 0.339086 2 O pz + 48 -0.270650 4 C s 47 0.229967 4 C pz + 33 -0.196959 3 C pz + + Vector 14 Occ=2.000000D+00 E=-3.352488D-01 Symmetry=a2 + MO Center= 2.8D-19, 8.7D-17, -7.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428530 1 O px 17 -0.428530 2 O px + 7 0.392054 1 O px 21 -0.392054 2 O px + + Vector 15 Occ=2.000000D+00 E=-3.215017D-01 Symmetry=b2 + MO Center= -3.6D-19, 3.5D-16, -5.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.316872 1 O py 18 0.316872 2 O py + 5 -0.314723 1 O pz 19 0.314723 2 O pz + 8 0.287032 1 O py 22 0.287032 2 O py + 9 -0.259209 1 O pz 23 0.259209 2 O pz + + Vector 16 Occ=2.000000D+00 E=-2.138375D-01 Symmetry=b1 + MO Center= 1.0D-15, -4.1D-17, 9.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.554388 4 C px 45 0.441737 4 C px + 3 -0.189681 1 O px 7 -0.189127 1 O px + 17 -0.189681 2 O px 21 -0.189127 2 O px + + Vector 17 Occ=0.000000D+00 E= 3.346788D-01 Symmetry=a1 + MO Center= 5.2D-17, -2.3D-16, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.966934 4 C s 58 -1.560131 5 H s + 60 -1.560131 6 H s 51 0.953456 4 C pz + 37 0.239952 3 C pz 47 0.190463 4 C pz + 6 0.166515 1 O s 20 0.166515 2 O s + + Vector 18 Occ=0.000000D+00 E= 3.528138D-01 Symmetry=b1 + MO Center= 8.9D-18, -1.2D-16, 1.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.910298 3 C px 49 -0.590020 4 C px + 31 0.497012 3 C px 7 -0.405313 1 O px + 21 -0.405313 2 O px 3 -0.233294 1 O px + 17 -0.233294 2 O px 45 -0.166862 4 C px + + Vector 19 Occ=0.000000D+00 E= 3.793678D-01 Symmetry=b2 + MO Center= -5.0D-21, -9.3D-17, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.891617 4 C py 58 1.900954 5 H s + 60 -1.900954 6 H s 36 -0.537741 3 C py + 46 0.328121 4 C py 6 -0.211459 1 O s + 20 0.211459 2 O s + + Vector 20 Occ=0.000000D+00 E= 5.377554D-01 Symmetry=a1 + MO Center= -4.6D-18, -5.7D-17, 9.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.475790 3 C s 51 2.309022 4 C pz + 48 -1.949259 4 C s 6 -0.889575 1 O s + 20 -0.889575 2 O s 37 0.819488 3 C pz + 8 -0.515748 1 O py 22 0.515748 2 O py + 9 -0.350596 1 O pz 23 -0.350596 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.488214D-01 Symmetry=a1 + MO Center= 1.6D-17, -2.0D-16, -3.9D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.042529 3 C pz 48 -2.537284 4 C s + 51 1.823887 4 C pz 6 1.344652 1 O s + 20 1.344652 2 O s 8 0.838715 1 O py + 22 -0.838715 2 O py 33 0.285610 3 C pz + 30 0.243676 3 C s 34 -0.206636 3 C s + + Vector 22 Occ=0.000000D+00 E= 6.069174D-01 Symmetry=b2 + MO Center= -1.3D-18, -1.4D-15, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.262866 3 C py 6 1.855172 1 O s + 20 -1.855172 2 O s 50 -1.339488 4 C py + 58 -0.817921 5 H s 60 0.817921 6 H s + 9 0.711254 1 O pz 23 -0.711254 2 O pz + 8 0.543185 1 O py 22 0.543185 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.518290D-01 Symmetry=b1 + MO Center= 1.5D-16, 4.0D-17, 5.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.908754 3 C px 31 -0.757071 3 C px + 45 -0.724771 4 C px 49 0.465110 4 C px + + Vector 24 Occ=0.000000D+00 E= 9.211120D-01 Symmetry=a1 + MO Center= -2.1D-15, 3.5D-14, -6.7D-03, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -1.389271 4 C s 37 1.360436 3 C pz + 30 0.851519 3 C s 34 -0.552908 3 C s + 33 -0.508676 3 C pz 6 0.448754 1 O s + 20 0.448754 2 O s 51 -0.392946 4 C pz + 47 0.389490 4 C pz 57 0.296612 5 H s + + Vector 25 Occ=0.000000D+00 E= 9.356372D-01 Symmetry=a1 + MO Center= -1.7D-15, 3.4D-15, 8.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.652853 3 C pz 34 0.855426 3 C s + 51 0.791497 4 C pz 33 -0.697681 3 C pz + 44 -0.675965 4 C s 30 -0.462885 3 C s + 57 -0.443905 5 H s 59 -0.443905 6 H s + 6 0.284709 1 O s 20 0.284709 2 O s + + Vector 26 Occ=0.000000D+00 E= 9.368588D-01 Symmetry=b1 + MO Center= 2.8D-15, -5.2D-18, 8.1D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.214900 3 C px 49 -1.173350 4 C px + 45 0.847028 4 C px 31 -0.718123 3 C px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.12623225 + + moments of inertia (a.u.) + ------------------ + 308.764165109015 0.000000000000 0.000000000000 + 0.000000000000 161.281783563623 0.000000000000 + 0.000000000000 0.000000000000 147.482381545392 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 3 C 6 5.25 2.00 0.67 1.77 0.26 0.39 0.15 + 4 C 6 6.84 2.00 0.61 2.03 0.63 1.54 0.03 + 5 H 1 0.96 0.53 0.44 + 6 H 1 0.96 0.53 0.44 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -2.000000 0.000000 30.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.633244 0.000000 -0.103334 + + 2 2 0 0 -21.023911 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -28.504919 0.000000 76.799868 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -28.269902 0.000000 93.919409 + + + Parallel integral file used 12 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + old potential + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 o 0.000000 -2.101779 -1.357560 0.000000 -0.000871 -0.000624 + 2 o 0.000000 2.101779 -1.357560 0.000000 0.000871 -0.000624 + 3 c 0.000000 0.000000 -0.128328 0.000000 0.000000 0.002289 + 4 c 0.000000 0.000000 2.533676 0.000000 0.000000 -0.001190 + 5 h 0.000000 -1.749325 3.592770 0.000000 -0.000199 0.000075 + 6 h 0.000000 1.749325 3.592770 0.000000 0.000199 0.000075 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.05 | 0.18 | + ---------------------------------------- + | WALL | 0.05 | 0.18 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -226.75723698 -3.0D-04 0.00107 0.00048 0.01213 0.02576 15.9 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.28847 0.00107 + 2 Stretch 2 3 1.28847 0.00107 + 3 Stretch 3 4 1.40867 -0.00104 + 4 Stretch 4 5 1.08214 0.00021 + 5 Stretch 4 6 1.08214 0.00021 + 6 Bend 1 3 2 119.35728 -0.00009 + 7 Bend 1 3 4 120.32136 0.00004 + 8 Bend 2 3 4 120.32136 0.00004 + 9 Bend 3 4 5 121.19196 -0.00001 + 10 Bend 3 4 6 121.19196 -0.00001 + 11 Bend 5 4 6 117.61608 0.00003 + 12 Torsion 1 3 4 5 0.00000 -0.00000 + 13 Torsion 1 3 4 6 180.00000 -0.00000 + 14 Torsion 2 3 4 5 180.00000 -0.00000 + 15 Torsion 2 3 4 6 0.00000 -0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + van der Waals surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.09949912 -1.35826745 1.720 + 2 0.00000000 2.09949912 -1.35826745 1.720 + 3 0.00000000 0.00000000 -0.13049186 2.000 + 4 0.00000000 0.00000000 2.53468783 2.000 + 5 0.00000000 -1.74860382 3.59405320 1.300 + 6 0.00000000 1.74860382 3.59405320 1.300 + number of segments per atom = 320 + number of points per atom = 320 + atom ( nspa, nppa ) + ---------------------- + 1 ( 197, 0 ) 0 + 2 ( 197, 0 ) 0 + 3 ( 96, 0 ) 0 + 4 ( 184, 0 ) 0 + 5 ( 120, 0 ) 0 + 6 ( 120, 0 ) 0 + number of -cosmo- surface points = 914 + molecular surface = 88.055 angstrom**2 + molecular volume = 68.508 angstrom**3 + G(cav/disp) = 1.300 kcal/mol + -lineq- algorithm = 0 + -bem- low level = 3 + -bem- from -icosahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + old potential + + + + ao basis = "ao basis" + functions = 60 + atoms = 6 + closed shells = 16 + open shells = 0 + charge = -2.00 + wavefunction = RHF + input vectors = ./cosmo_h2cco2_opt.movecs + output vectors = ./cosmo_h2cco2_opt.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + + Forming initial guess at 15.9s + + + Loading old vectors from job with title : + +old potential + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + + Starting SCF solution at 15.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + Alternative 1 + -atmefc- energy = 12.507468340603 + -elcefc- energy = -13.339664642270 + -efcefc- energy = 0.418973828907 + -lambda- energy = 0.002875678073 + -solnrg- energy = -0.413222472760 + -allefc- energy = -0.832196301668 -0.837947657814 + -ecos - energy = 12.926442169510 + Alternative 2 + -atmefc- energy = 12.507468340603 + -elcefc- energy = -13.339664642270 + -solnrg- energy = -0.416098150834 + -allefc- energy = -0.832196301668 + -ecos - energy = 12.926442169510 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871348 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.512D+04 #integrals = 4.825D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -226.7572359630 6.68D-03 1.64D-03 16.2 + Alternative 1 + -atmefc- energy = 12.506732693704 + -elcefc- energy = -13.338804346970 + -efcefc- energy = 0.418913032991 + -lambda- energy = 0.002877206358 + -solnrg- energy = -0.413158620275 + -allefc- energy = -0.832071653266 -0.837826065982 + -ecos - energy = 12.925645726695 + Alternative 2 + -atmefc- energy = 12.506732693704 + -elcefc- energy = -13.338804346970 + -solnrg- energy = -0.416035826633 + -allefc- energy = -0.832071653266 + -ecos - energy = 12.925645726695 + 2 -226.7572405043 3.58D-04 2.07D-04 16.4 + Alternative 1 + -atmefc- energy = 12.506577669617 + -elcefc- energy = -13.338620500018 + -efcefc- energy = 0.418898974661 + -lambda- energy = 0.002877559460 + -solnrg- energy = -0.413143855740 + -allefc- energy = -0.832042830401 -0.837797949322 + -ecos - energy = 12.925476644278 + Alternative 2 + -atmefc- energy = 12.506577669617 + -elcefc- energy = -13.338620500018 + -solnrg- energy = -0.416021415200 + -allefc- energy = -0.832042830401 + -ecos - energy = 12.925476644278 + 3 -226.7572405307 8.13D-05 4.47D-05 16.6 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -226.7572405307 + (electrostatic) solvation energy = 226.7572405307 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -226.757240530674 + One-electron energy = -548.296491790624 + Two-electron energy = 203.842719318348 + Nuclear repulsion energy = 104.771055297324 + COSMO energy = 12.925476644278 + + Time for solution = 0.7s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Final eigenvalues + ----------------- + + 1 + 1 -20.4055 + 2 -20.4055 + 3 -11.2453 + 4 -11.0918 + 5 -1.2756 + 6 -1.1643 + 7 -0.8642 + 8 -0.6270 + 9 -0.5360 + 10 -0.5337 + 11 -0.4870 + 12 -0.4569 + 13 -0.3422 + 14 -0.3354 + 15 -0.3216 + 16 -0.2135 + 17 0.3348 + 18 0.3532 + 19 0.3796 + 20 0.5377 + 21 0.5488 + 22 0.6070 + 23 0.8519 + 24 0.9221 + 25 0.9355 + 26 0.9367 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 5 Occ=2.000000D+00 E=-1.275626D+00 Symmetry=a1 + MO Center= 4.2D-21, -2.9D-17, -5.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.297184 1 O s 20 0.297184 2 O s + 2 0.284598 1 O s 16 0.284598 2 O s + 30 0.238957 3 C s + + Vector 6 Occ=2.000000D+00 E=-1.164330D+00 Symmetry=b2 + MO Center= 2.6D-18, 1.5D-17, -5.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.366830 1 O s 20 -0.366830 2 O s + 2 0.326566 1 O s 16 -0.326566 2 O s + 32 -0.224400 3 C py 1 -0.153493 1 O s + 15 0.153493 2 O s + + Vector 7 Occ=2.000000D+00 E=-8.642357D-01 Symmetry=a1 + MO Center= 5.6D-19, -8.9D-19, 9.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323105 4 C s 48 0.317676 4 C s + 33 0.216592 3 C pz 43 -0.179429 4 C s + 30 0.160783 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.269525D-01 Symmetry=a1 + MO Center= -2.1D-19, -6.0D-17, 2.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.272105 3 C s 47 -0.220174 4 C pz + 6 -0.210838 1 O s 20 -0.210838 2 O s + 4 0.200924 1 O py 18 -0.200924 2 O py + 48 -0.161190 4 C s 34 0.157316 3 C s + 8 0.152935 1 O py 22 -0.152935 2 O py + + Vector 9 Occ=2.000000D+00 E=-5.360471D-01 Symmetry=a1 + MO Center= -2.4D-18, -1.9D-16, 1.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.330315 3 C pz 4 -0.265980 1 O py + 18 0.265980 2 O py 47 -0.258081 4 C pz + 8 -0.196751 1 O py 22 0.196751 2 O py + 51 -0.152876 4 C pz + + Vector 10 Occ=2.000000D+00 E=-5.336742D-01 Symmetry=b2 + MO Center= -2.6D-22, -4.8D-17, 6.9D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.284757 3 C py 46 0.237024 4 C py + 5 -0.226313 1 O pz 19 0.226313 2 O pz + 9 -0.174517 1 O pz 23 0.174517 2 O pz + 4 -0.170390 1 O py 18 -0.170390 2 O py + 50 0.153663 4 C py + + Vector 11 Occ=2.000000D+00 E=-4.869567D-01 Symmetry=b1 + MO Center= -5.6D-17, -1.1D-16, -4.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.324165 1 O px 17 0.324165 2 O px + 31 0.289315 3 C px 7 0.245874 1 O px + 21 0.245874 2 O px 35 0.174939 3 C px + + Vector 12 Occ=2.000000D+00 E=-4.569489D-01 Symmetry=b2 + MO Center= -3.5D-21, 1.6D-17, 8.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.313031 4 C py 58 -0.244861 5 H s + 60 0.244861 6 H s 32 -0.217563 3 C py + 4 0.203108 1 O py 18 0.203108 2 O py + 57 -0.201020 5 H s 59 0.201020 6 H s + 8 0.160988 1 O py 22 0.160988 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.421720D-01 Symmetry=a1 + MO Center= 3.6D-18, -1.4D-16, -3.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.384484 1 O pz 19 0.384484 2 O pz + 9 0.338838 1 O pz 23 0.338838 2 O pz + 48 -0.270736 4 C s 47 0.230765 4 C pz + 33 -0.197326 3 C pz + + Vector 14 Occ=2.000000D+00 E=-3.353627D-01 Symmetry=a2 + MO Center= -2.5D-18, -2.3D-16, -7.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428576 1 O px 17 -0.428576 2 O px + 7 0.392040 1 O px 21 -0.392040 2 O px + + Vector 15 Occ=2.000000D+00 E=-3.216351D-01 Symmetry=b2 + MO Center= -1.7D-33, 1.9D-16, -5.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.316938 1 O py 18 0.316938 2 O py + 5 -0.314768 1 O pz 19 0.314768 2 O pz + 8 0.287001 1 O py 22 0.287001 2 O py + 9 -0.259222 1 O pz 23 0.259222 2 O pz + + Vector 16 Occ=2.000000D+00 E=-2.135439D-01 Symmetry=b1 + MO Center= 1.0D-15, 1.4D-18, 9.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.555216 4 C px 45 0.441997 4 C px + 3 -0.188940 1 O px 7 -0.188461 1 O px + 17 -0.188940 2 O px 21 -0.188461 2 O px + + Vector 17 Occ=0.000000D+00 E= 3.347668D-01 Symmetry=a1 + MO Center= 5.2D-17, 1.4D-17, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.969024 4 C s 58 -1.560864 5 H s + 60 -1.560864 6 H s 51 0.953522 4 C pz + 37 0.240335 3 C pz 47 0.190154 4 C pz + 6 0.167369 1 O s 20 0.167369 2 O s + + Vector 18 Occ=0.000000D+00 E= 3.531806D-01 Symmetry=b1 + MO Center= 9.2D-18, -8.2D-17, 9.9D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.910838 3 C px 49 -0.588319 4 C px + 31 0.497091 3 C px 7 -0.406416 1 O px + 21 -0.406416 2 O px 3 -0.233699 1 O px + 17 -0.233699 2 O px 45 -0.166504 4 C px + + Vector 19 Occ=0.000000D+00 E= 3.796120D-01 Symmetry=b2 + MO Center= -1.7D-33, -6.5D-16, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.901831 5 H s 60 -1.901831 6 H s + 50 1.891782 4 C py 36 -0.538252 3 C py + 46 0.328104 4 C py 6 -0.212398 1 O s + 20 0.212398 2 O s + + Vector 20 Occ=0.000000D+00 E= 5.376845D-01 Symmetry=a1 + MO Center= -3.8D-18, 5.6D-18, 9.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.471221 3 C s 51 2.308432 4 C pz + 48 -1.942601 4 C s 6 -0.890594 1 O s + 20 -0.890594 2 O s 37 0.819344 3 C pz + 8 -0.514511 1 O py 22 0.514511 2 O py + 9 -0.351078 1 O pz 23 -0.351078 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.488203D-01 Symmetry=a1 + MO Center= 1.6D-17, 7.9D-16, -4.5D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.043887 3 C pz 48 -2.526887 4 C s + 51 1.816074 4 C pz 6 1.352037 1 O s + 20 1.352037 2 O s 8 0.841064 1 O py + 22 -0.841064 2 O py 33 0.285094 3 C pz + 30 0.243972 3 C s 34 -0.230896 3 C s + + Vector 22 Occ=0.000000D+00 E= 6.069974D-01 Symmetry=b2 + MO Center= -1.5D-32, 9.3D-16, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.264971 3 C py 6 1.858781 1 O s + 20 -1.858781 2 O s 50 -1.334814 4 C py + 58 -0.815583 5 H s 60 0.815583 6 H s + 9 0.711651 1 O pz 23 -0.711651 2 O pz + 8 0.542245 1 O py 22 0.542245 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.519361D-01 Symmetry=b1 + MO Center= 2.0D-17, -1.2D-17, 5.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.913250 3 C px 31 -0.759916 3 C px + 45 -0.721773 4 C px 49 0.460744 4 C px + + Vector 24 Occ=0.000000D+00 E= 9.221083D-01 Symmetry=a1 + MO Center= -1.7D-15, 3.4D-14, 4.3D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -1.393951 4 C s 37 1.318703 3 C pz + 30 0.857960 3 C s 34 -0.566055 3 C s + 33 -0.488059 3 C pz 6 0.439604 1 O s + 20 0.439604 2 O s 51 -0.416756 4 C pz + 47 0.398292 4 C pz 57 0.308311 5 H s + + Vector 25 Occ=0.000000D+00 E= 9.354966D-01 Symmetry=a1 + MO Center= -1.9D-15, 3.6D-15, 7.8D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.676388 3 C pz 34 0.839575 3 C s + 51 0.789702 4 C pz 33 -0.716049 3 C pz + 44 -0.662879 4 C s 57 -0.436980 5 H s + 59 -0.436980 6 H s 30 -0.433873 3 C s + 6 0.292506 1 O s 20 0.292506 2 O s + + Vector 26 Occ=0.000000D+00 E= 9.366647D-01 Symmetry=b1 + MO Center= 2.7D-15, 6.0D-18, 8.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.210994 3 C px 49 -1.174569 4 C px + 45 0.849775 4 C px 31 -0.714627 3 C px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.12681608 + + moments of inertia (a.u.) + ------------------ + 308.592389704115 0.000000000000 0.000000000000 + 0.000000000000 161.421489386505 0.000000000000 + 0.000000000000 0.000000000000 147.170900317611 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 3 C 6 5.25 2.00 0.67 1.78 0.26 0.39 0.15 + 4 C 6 6.84 2.00 0.61 2.03 0.64 1.54 0.03 + 5 H 1 0.96 0.53 0.44 + 6 H 1 0.96 0.53 0.44 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -2.000000 0.000000 30.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.624082 0.000000 -0.118997 + + 2 2 0 0 -21.026504 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -28.482631 0.000000 76.641576 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -28.289746 0.000000 94.002708 + + + Parallel integral file used 13 records with 0 large values + + Line search: + step= 1.00 grad=-9.3D-06 hess= 5.8D-06 energy= -226.757241 mode=downhill + new step= 0.81 predicted energy= -226.757241 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 3 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 o 8.0000 0.00000000 -1.11124079 -0.71869175 + 2 o 8.0000 0.00000000 1.11124079 -0.71869175 + 3 c 6.0000 0.00000000 0.00000000 -0.06883163 + 4 c 6.0000 0.00000000 0.00000000 1.34119549 + 5 h 1.0000 0.00000000 -0.92539525 1.90175968 + 6 h 1.0000 0.00000000 0.92539525 1.90175968 + + Atomic Mass + ----------- + + o 15.994910 + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 104.7631970929 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -0.1159641013 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 4 + + Symmetry unique atoms + + 1 3 4 5 + + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + van der Waals surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.09994060 -1.35813048 1.720 + 2 0.00000000 2.09994060 -1.35813048 1.720 + 3 0.00000000 0.00000000 -0.13007292 2.000 + 4 0.00000000 0.00000000 2.53449197 2.000 + 5 0.00000000 -1.74874346 3.59380470 1.300 + 6 0.00000000 1.74874346 3.59380470 1.300 + number of segments per atom = 320 + number of points per atom = 320 + atom ( nspa, nppa ) + ---------------------- + 1 ( 197, 0 ) 0 + 2 ( 197, 0 ) 0 + 3 ( 96, 0 ) 0 + 4 ( 184, 0 ) 0 + 5 ( 120, 0 ) 0 + 6 ( 120, 0 ) 0 + number of -cosmo- surface points = 914 + molecular surface = 88.058 angstrom**2 + molecular volume = 68.509 angstrom**3 + G(cav/disp) = 1.300 kcal/mol + -lineq- algorithm = 0 + -bem- low level = 3 + -bem- from -icosahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + old potential + + + + ao basis = "ao basis" + functions = 60 + atoms = 6 + closed shells = 16 + open shells = 0 + charge = -2.00 + wavefunction = RHF + input vectors = ./cosmo_h2cco2_opt.movecs + output vectors = ./cosmo_h2cco2_opt.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + + Forming initial guess at 16.7s + + + Loading old vectors from job with title : + +old potential + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + + Starting SCF solution at 16.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + Alternative 1 + -atmefc- energy = 12.506441752176 + -elcefc- energy = -13.338484485863 + -efcefc- energy = 0.418898560601 + -lambda- energy = 0.002877193758 + -solnrg- energy = -0.413144173086 + -allefc- energy = -0.832042733687 -0.837797121202 + -ecos - energy = 12.925340312777 + Alternative 2 + -atmefc- energy = 12.506441752176 + -elcefc- energy = -13.338484485863 + -solnrg- energy = -0.416021366843 + -allefc- energy = -0.832042733687 + -ecos - energy = 12.925340312777 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871348 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.512D+04 #integrals = 4.825D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -226.7572405842 1.28D-03 3.19D-04 17.0 + Alternative 1 + -atmefc- energy = 12.506547111086 + -elcefc- energy = -13.338607052796 + -efcefc- energy = 0.418906961631 + -lambda- energy = 0.002876990776 + -solnrg- energy = -0.413152980079 + -allefc- energy = -0.832059941710 -0.837813923262 + -ecos - energy = 12.925454072717 + Alternative 2 + -atmefc- energy = 12.506547111086 + -elcefc- energy = -13.338607052796 + -solnrg- energy = -0.416029970855 + -allefc- energy = -0.832059941710 + -ecos - energy = 12.925454072717 + 2 -226.7572407451 5.11D-05 3.03D-05 17.2 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -226.7572407451 + (electrostatic) solvation energy = 226.7572407451 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -226.757240745144 + One-electron energy = -548.281320261420 + Two-electron energy = 203.835428350694 + Nuclear repulsion energy = 104.763197092866 + COSMO energy = 12.925454072717 + + Time for solution = 0.5s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Final eigenvalues + ----------------- + + 1 + 1 -20.4055 + 2 -20.4055 + 3 -11.2453 + 4 -11.0918 + 5 -1.2754 + 6 -1.1642 + 7 -0.8643 + 8 -0.6269 + 9 -0.5360 + 10 -0.5337 + 11 -0.4869 + 12 -0.4569 + 13 -0.3422 + 14 -0.3353 + 15 -0.3216 + 16 -0.2136 + 17 0.3348 + 18 0.3531 + 19 0.3796 + 20 0.5377 + 21 0.5488 + 22 0.6070 + 23 0.8519 + 24 0.9219 + 25 0.9355 + 26 0.9367 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 5 Occ=2.000000D+00 E=-1.275447D+00 Symmetry=a1 + MO Center= -2.9D-21, -1.4D-16, -5.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.297251 1 O s 20 0.297251 2 O s + 2 0.284600 1 O s 16 0.284600 2 O s + 30 0.238911 3 C s + + Vector 6 Occ=2.000000D+00 E=-1.164213D+00 Symmetry=b2 + MO Center= 2.6D-18, 3.4D-16, -5.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.366892 1 O s 20 -0.366892 2 O s + 2 0.326578 1 O s 16 -0.326578 2 O s + 32 -0.224275 3 C py 1 -0.153496 1 O s + 15 0.153496 2 O s + + Vector 7 Occ=2.000000D+00 E=-8.643481D-01 Symmetry=a1 + MO Center= 5.6D-19, -3.8D-17, 9.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323097 4 C s 48 0.317638 4 C s + 33 0.216661 3 C pz 43 -0.179425 4 C s + 30 0.160875 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.269477D-01 Symmetry=a1 + MO Center= -1.6D-19, -1.5D-16, 2.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.272101 3 C s 47 -0.220337 4 C pz + 6 -0.210747 1 O s 20 -0.210747 2 O s + 4 0.200795 1 O py 18 -0.200795 2 O py + 48 -0.161284 4 C s 34 0.157415 3 C s + 8 0.152844 1 O py 22 -0.152844 2 O py + + Vector 9 Occ=2.000000D+00 E=-5.359880D-01 Symmetry=a1 + MO Center= -2.4D-18, -1.7D-16, 1.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.330360 3 C pz 4 -0.266034 1 O py + 18 0.266034 2 O py 47 -0.258106 4 C pz + 8 -0.196816 1 O py 22 0.196816 2 O py + 51 -0.152943 4 C pz + + Vector 10 Occ=2.000000D+00 E=-5.336609D-01 Symmetry=b2 + MO Center= -3.3D-22, 2.5D-16, 7.1D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.284585 3 C py 46 0.237324 4 C py + 5 -0.226177 1 O pz 19 0.226177 2 O pz + 9 -0.174422 1 O pz 23 0.174422 2 O pz + 4 -0.170185 1 O py 18 -0.170185 2 O py + 50 0.153788 4 C py + + Vector 11 Occ=2.000000D+00 E=-4.868703D-01 Symmetry=b1 + MO Center= -5.6D-17, -6.6D-18, -4.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.324133 1 O px 17 0.324133 2 O px + 31 0.289284 3 C px 7 0.245873 1 O px + 21 0.245873 2 O px 35 0.174988 3 C px + + Vector 12 Occ=2.000000D+00 E=-4.568963D-01 Symmetry=b2 + MO Center= -3.7D-25, 5.8D-17, 8.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.312811 4 C py 58 -0.244783 5 H s + 60 0.244783 6 H s 32 -0.217812 3 C py + 4 0.203242 1 O py 18 0.203242 2 O py + 57 -0.200915 5 H s 59 0.200915 6 H s + 8 0.161111 1 O py 22 0.161111 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.421913D-01 Symmetry=a1 + MO Center= 3.1D-18, 1.0D-16, -3.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.384542 1 O pz 19 0.384542 2 O pz + 9 0.338879 1 O pz 23 0.338879 2 O pz + 48 -0.270745 4 C s 47 0.230619 4 C pz + 33 -0.197256 3 C pz + + Vector 14 Occ=2.000000D+00 E=-3.353473D-01 Symmetry=a2 + MO Center= -2.5D-18, -5.7D-17, -7.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428568 1 O px 17 -0.428568 2 O px + 7 0.392041 1 O px 21 -0.392041 2 O px + + Vector 15 Occ=2.000000D+00 E=-3.216193D-01 Symmetry=b2 + MO Center= -1.9D-24, 3.2D-16, -5.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.316924 1 O py 18 0.316924 2 O py + 5 -0.314760 1 O pz 19 0.314760 2 O pz + 8 0.287004 1 O py 22 0.287004 2 O py + 9 -0.259215 1 O pz 23 0.259215 2 O pz + + Vector 16 Occ=2.000000D+00 E=-2.136012D-01 Symmetry=b1 + MO Center= 1.0D-15, -4.6D-17, 9.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.555090 4 C px 45 0.441955 4 C px + 3 -0.189069 1 O px 7 -0.188565 1 O px + 17 -0.189069 2 O px 21 -0.188565 2 O px + + Vector 17 Occ=0.000000D+00 E= 3.347523D-01 Symmetry=a1 + MO Center= 5.2D-17, -1.2D-16, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.968626 4 C s 58 -1.560723 5 H s + 60 -1.560723 6 H s 51 0.953513 4 C pz + 37 0.240266 3 C pz 47 0.190213 4 C pz + 6 0.167209 1 O s 20 0.167209 2 O s + + Vector 18 Occ=0.000000D+00 E= 3.531065D-01 Symmetry=b1 + MO Center= -3.1D-18, -3.1D-17, 9.9D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.910729 3 C px 49 -0.588615 4 C px + 31 0.497084 3 C px 7 -0.406211 1 O px + 21 -0.406211 2 O px 3 -0.233632 1 O px + 17 -0.233632 2 O px 45 -0.166554 4 C px + + Vector 19 Occ=0.000000D+00 E= 3.795668D-01 Symmetry=b2 + MO Center= 8.7D-25, 3.6D-16, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.901657 5 H s 60 -1.901657 6 H s + 50 1.891756 4 C py 36 -0.538145 3 C py + 46 0.328109 4 C py 6 -0.212211 1 O s + 20 0.212211 2 O s + + Vector 20 Occ=0.000000D+00 E= 5.376981D-01 Symmetry=a1 + MO Center= -1.0D-18, -9.7D-18, 9.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.472164 3 C s 51 2.308079 4 C pz + 48 -1.943250 4 C s 6 -0.890741 1 O s + 20 -0.890741 2 O s 37 0.818599 3 C pz + 8 -0.514966 1 O py 22 0.514966 2 O py + 9 -0.350964 1 O pz 23 -0.350964 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.488175D-01 Symmetry=a1 + MO Center= 1.5D-17, 7.7D-16, -4.3D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.043836 3 C pz 48 -2.529406 4 C s + 51 1.818168 4 C pz 6 1.350374 1 O s + 20 1.350374 2 O s 8 0.840476 1 O py + 22 -0.840476 2 O py 33 0.285225 3 C pz + 30 0.243912 3 C s 34 -0.225053 3 C s + + Vector 22 Occ=0.000000D+00 E= 6.069799D-01 Symmetry=b2 + MO Center= -3.0D-24, -8.1D-16, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.264571 3 C py 6 1.858083 1 O s + 20 -1.858083 2 O s 50 -1.335738 4 C py + 58 -0.816050 5 H s 60 0.816050 6 H s + 9 0.711578 1 O pz 23 -0.711578 2 O pz + 8 0.542431 1 O py 22 0.542431 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.519145D-01 Symmetry=b1 + MO Center= 1.7D-17, -1.1D-17, 5.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.912439 3 C px 31 -0.759401 3 C px + 45 -0.722314 4 C px 49 0.461532 4 C px + + Vector 24 Occ=0.000000D+00 E= 9.219122D-01 Symmetry=a1 + MO Center= -1.8D-15, 3.4D-14, 3.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -1.392923 4 C s 37 1.327860 3 C pz + 30 0.856529 3 C s 34 -0.563064 3 C s + 33 -0.492596 3 C pz 6 0.441574 1 O s + 20 0.441574 2 O s 51 -0.411619 4 C pz + 47 0.396457 4 C pz 57 0.305760 5 H s + + Vector 25 Occ=0.000000D+00 E= 9.355235D-01 Symmetry=a1 + MO Center= -1.9D-15, 3.3D-15, 7.9D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.671015 3 C pz 34 0.843040 3 C s + 51 0.790405 4 C pz 33 -0.712220 3 C pz + 44 -0.665578 4 C s 30 -0.440083 3 C s + 57 -0.438561 5 H s 59 -0.438561 6 H s + 6 0.290720 1 O s 20 0.290720 2 O s + + Vector 26 Occ=0.000000D+00 E= 9.367013D-01 Symmetry=b1 + MO Center= 2.7D-15, -1.9D-18, 8.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.211709 3 C px 49 -1.174357 4 C px + 45 0.849279 4 C px 31 -0.715265 3 C px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.12670303 + + moments of inertia (a.u.) + ------------------ + 308.625616479003 0.000000000000 0.000000000000 + 0.000000000000 161.394424898602 0.000000000000 + 0.000000000000 0.000000000000 147.231191580401 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 3 C 6 5.25 2.00 0.67 1.78 0.26 0.39 0.15 + 4 C 6 6.84 2.00 0.61 2.03 0.63 1.54 0.03 + 5 H 1 0.96 0.53 0.44 + 6 H 1 0.96 0.53 0.44 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -2.000000 0.000000 30.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 0.625357 0.000000 -0.115964 + + 2 2 0 0 -21.026086 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -28.486775 0.000000 76.672215 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -28.286986 0.000000 93.986570 + + + Parallel integral file used 12 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + old potential + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 o 0.000000 -2.099941 -1.358130 0.000000 0.000248 -0.000148 + 2 o 0.000000 2.099941 -1.358130 0.000000 -0.000248 -0.000148 + 3 c 0.000000 0.000000 -0.130073 0.000000 0.000000 0.000532 + 4 c 0.000000 0.000000 2.534492 0.000000 0.000000 -0.000318 + 5 h 0.000000 -1.748743 3.593805 0.000000 -0.000020 0.000041 + 6 h 0.000000 1.748743 3.593805 0.000000 0.000020 0.000041 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.04 | 0.17 | + ---------------------------------------- + | WALL | 0.04 | 0.17 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 3 -226.75724075 -3.8D-06 0.00024 0.00011 0.00088 0.00184 17.5 + ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.28731 -0.00014 + 2 Stretch 2 3 1.28731 -0.00014 + 3 Stretch 3 4 1.41003 -0.00024 + 4 Stretch 4 5 1.08194 0.00004 + 5 Stretch 4 6 1.08194 0.00004 + 6 Bend 1 3 2 119.36131 -0.00022 + 7 Bend 1 3 4 120.31935 0.00011 + 8 Bend 2 3 4 120.31935 0.00011 + 9 Bend 3 4 5 121.20566 0.00001 + 10 Bend 3 4 6 121.20566 0.00001 + 11 Bend 5 4 6 117.58868 -0.00002 + 12 Torsion 1 3 4 5 0.00000 0.00000 + 13 Torsion 1 3 4 6 180.00000 0.00000 + 14 Torsion 2 3 4 5 180.00000 0.00000 + 15 Torsion 2 3 4 6 0.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + van der Waals surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.10097673 -1.35740759 1.720 + 2 0.00000000 2.10097673 -1.35740759 1.720 + 3 0.00000000 0.00000000 -0.13102651 2.000 + 4 0.00000000 0.00000000 2.53443655 2.000 + 5 0.00000000 -1.74864337 3.59358631 1.300 + 6 0.00000000 1.74864337 3.59358631 1.300 + number of segments per atom = 320 + number of points per atom = 320 + atom ( nspa, nppa ) + ---------------------- + 1 ( 197, 0 ) 0 + 2 ( 197, 0 ) 0 + 3 ( 100, 0 ) 0 + 4 ( 184, 0 ) 0 + 5 ( 120, 0 ) 0 + 6 ( 120, 0 ) 0 + number of -cosmo- surface points = 918 + molecular surface = 88.061 angstrom**2 + molecular volume = 68.510 angstrom**3 + G(cav/disp) = 1.300 kcal/mol + -lineq- algorithm = 0 + -bem- low level = 3 + -bem- from -icosahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + old potential + + + + ao basis = "ao basis" + functions = 60 + atoms = 6 + closed shells = 16 + open shells = 0 + charge = -2.00 + wavefunction = RHF + input vectors = ./cosmo_h2cco2_opt.movecs + output vectors = ./cosmo_h2cco2_opt.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + + Forming initial guess at 17.5s + + + Loading old vectors from job with title : + +old potential + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + + Starting SCF solution at 17.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + Alternative 1 + -atmefc- energy = 12.505848898050 + -elcefc- energy = -13.337831614435 + -efcefc- energy = 0.418868632325 + -lambda- energy = 0.002877274132 + -solnrg- energy = -0.413114084060 + -allefc- energy = -0.831982716385 -0.837737264650 + -ecos - energy = 12.924717530375 + Alternative 2 + -atmefc- energy = 12.505848898050 + -elcefc- energy = -13.337831614435 + -solnrg- energy = -0.415991358193 + -allefc- energy = -0.831982716385 + -ecos - energy = 12.924717530375 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871348 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.512D+04 #integrals = 4.825D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -226.7572404490 2.77D-03 8.26D-04 17.8 + Alternative 1 + -atmefc- energy = 12.505745367082 + -elcefc- energy = -13.337708355912 + -efcefc- energy = 0.418859176774 + -lambda- energy = 0.002877682359 + -solnrg- energy = -0.413103812056 + -allefc- energy = -0.831962988830 -0.837718353549 + -ecos - energy = 12.924604543856 + Alternative 2 + -atmefc- energy = 12.505745367082 + -elcefc- energy = -13.337708355912 + -solnrg- energy = -0.415981494415 + -allefc- energy = -0.831962988830 + -ecos - energy = 12.924604543856 + 2 -226.7572411188 4.80D-05 2.93D-05 18.1 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -226.7572411188 + (electrostatic) solvation energy = 226.7572411188 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -226.757241118798 + One-electron energy = -548.256281078740 + Two-electron energy = 203.822463754180 + Nuclear repulsion energy = 104.751971661905 + COSMO energy = 12.924604543856 + + Time for solution = 0.6s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Final eigenvalues + ----------------- + + 1 + 1 -20.4057 + 2 -20.4056 + 3 -11.2454 + 4 -11.0917 + 5 -1.2754 + 6 -1.1644 + 7 -0.8642 + 8 -0.6270 + 9 -0.5359 + 10 -0.5337 + 11 -0.4869 + 12 -0.4570 + 13 -0.3421 + 14 -0.3355 + 15 -0.3218 + 16 -0.2135 + 17 0.3348 + 18 0.3530 + 19 0.3796 + 20 0.5376 + 21 0.5487 + 22 0.6071 + 23 0.8520 + 24 0.9217 + 25 0.9355 + 26 0.9367 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 5 Occ=2.000000D+00 E=-1.275426D+00 Symmetry=a1 + MO Center= -6.1D-21, -1.8D-16, -5.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.297297 1 O s 20 0.297297 2 O s + 2 0.284618 1 O s 16 0.284618 2 O s + 30 0.238918 3 C s + + Vector 6 Occ=2.000000D+00 E=-1.164393D+00 Symmetry=b2 + MO Center= 2.6D-18, 1.2D-16, -5.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.366865 1 O s 20 -0.366865 2 O s + 2 0.326563 1 O s 16 -0.326563 2 O s + 32 -0.224320 3 C py 1 -0.153487 1 O s + 15 0.153487 2 O s + + Vector 7 Occ=2.000000D+00 E=-8.641637D-01 Symmetry=a1 + MO Center= -1.6D-33, 1.5D-18, 9.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323101 4 C s 48 0.317638 4 C s + 33 0.216498 3 C pz 43 -0.179421 4 C s + 30 0.160754 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.269799D-01 Symmetry=a1 + MO Center= -4.5D-20, -7.7D-17, 2.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.272160 3 C s 47 -0.220093 4 C pz + 6 -0.210921 1 O s 20 -0.210921 2 O s + 4 0.201047 1 O py 18 -0.201047 2 O py + 48 -0.161056 4 C s 34 0.157481 3 C s + 8 0.152994 1 O py 22 -0.152994 2 O py + + Vector 9 Occ=2.000000D+00 E=-5.359411D-01 Symmetry=a1 + MO Center= -2.6D-18, -2.3D-16, 1.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.330351 3 C pz 4 -0.265811 1 O py + 18 0.265811 2 O py 47 -0.258112 4 C pz + 8 -0.196627 1 O py 22 0.196627 2 O py + 51 -0.152810 4 C pz + + Vector 10 Occ=2.000000D+00 E=-5.336879D-01 Symmetry=b2 + MO Center= -2.8D-22, 7.8D-17, 6.9D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.284762 3 C py 46 0.236982 4 C py + 5 -0.226225 1 O pz 19 0.226225 2 O pz + 9 -0.174478 1 O pz 23 0.174478 2 O pz + 4 -0.170577 1 O py 18 -0.170577 2 O py + 50 0.153616 4 C py + + Vector 11 Occ=2.000000D+00 E=-4.868756D-01 Symmetry=b1 + MO Center= -5.6D-17, -1.6D-19, -4.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.324191 1 O px 17 0.324191 2 O px + 31 0.289253 3 C px 7 0.245917 1 O px + 21 0.245917 2 O px 35 0.174993 3 C px + + Vector 12 Occ=2.000000D+00 E=-4.569732D-01 Symmetry=b2 + MO Center= 5.3D-23, -4.7D-17, 8.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.313028 4 C py 58 -0.244878 5 H s + 60 0.244878 6 H s 32 -0.217562 3 C py + 4 0.203304 1 O py 18 0.203304 2 O py + 57 -0.201016 5 H s 59 0.201016 6 H s + 8 0.161161 1 O py 22 0.161161 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.420708D-01 Symmetry=a1 + MO Center= 3.8D-18, 2.8D-17, -3.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.384563 1 O pz 19 0.384563 2 O pz + 9 0.338888 1 O pz 23 0.338888 2 O pz + 48 -0.270879 4 C s 47 0.230811 4 C pz + 33 -0.197376 3 C pz + + Vector 14 Occ=2.000000D+00 E=-3.354619D-01 Symmetry=a2 + MO Center= -2.5D-18, 1.2D-16, -7.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428558 1 O px 17 -0.428558 2 O px + 7 0.392003 1 O px 21 -0.392003 2 O px + + Vector 15 Occ=2.000000D+00 E=-3.218115D-01 Symmetry=b2 + MO Center= 8.1D-24, 2.8D-16, -5.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.316498 1 O py 5 -0.315076 1 O pz + 18 0.316498 2 O py 19 0.315076 2 O pz + 8 0.286576 1 O py 22 0.286576 2 O py + 9 -0.259522 1 O pz 23 0.259522 2 O pz + + Vector 16 Occ=2.000000D+00 E=-2.135033D-01 Symmetry=b1 + MO Center= 1.0D-15, -1.4D-16, 9.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.555224 4 C px 45 0.441966 4 C px + 3 -0.188992 1 O px 7 -0.188493 1 O px + 17 -0.188992 2 O px 21 -0.188493 2 O px + + Vector 17 Occ=0.000000D+00 E= 3.347999D-01 Symmetry=a1 + MO Center= 5.1D-17, -6.3D-17, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.969560 4 C s 58 -1.560887 5 H s + 60 -1.560887 6 H s 51 0.953169 4 C pz + 37 0.239901 3 C pz 47 0.190190 4 C pz + 6 0.167276 1 O s 20 0.167276 2 O s + + Vector 18 Occ=0.000000D+00 E= 3.530023D-01 Symmetry=b1 + MO Center= -3.1D-18, -1.9D-17, 9.9D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.910440 3 C px 49 -0.588118 4 C px + 31 0.497082 3 C px 7 -0.406171 1 O px + 21 -0.406171 2 O px 3 -0.233698 1 O px + 17 -0.233698 2 O px 45 -0.166522 4 C px + + Vector 19 Occ=0.000000D+00 E= 3.796498D-01 Symmetry=b2 + MO Center= 4.9D-25, -1.9D-16, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.902220 5 H s 60 -1.902220 6 H s + 50 1.892256 4 C py 36 -0.538897 3 C py + 46 0.328127 4 C py 6 -0.212719 1 O s + 20 0.212719 2 O s + + Vector 20 Occ=0.000000D+00 E= 5.376087D-01 Symmetry=a1 + MO Center= -1.1D-18, 2.6D-16, 9.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.469149 3 C s 51 2.305309 4 C pz + 48 -1.939186 4 C s 6 -0.891148 1 O s + 20 -0.891148 2 O s 37 0.817014 3 C pz + 8 -0.515799 1 O py 22 0.515799 2 O py + 9 -0.350363 1 O pz 23 -0.350363 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.487361D-01 Symmetry=a1 + MO Center= 1.4D-17, -2.6D-16, -4.4D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.038971 3 C pz 48 -2.525689 4 C s + 51 1.817259 4 C pz 6 1.346801 1 O s + 20 1.346801 2 O s 8 0.839235 1 O py + 22 -0.839235 2 O py 33 0.285536 3 C pz + 30 0.243414 3 C s 34 -0.222574 3 C s + + Vector 22 Occ=0.000000D+00 E= 6.071166D-01 Symmetry=b2 + MO Center= 2.0D-24, -3.5D-16, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.267018 3 C py 6 1.859946 1 O s + 20 -1.859946 2 O s 50 -1.334790 4 C py + 58 -0.815242 5 H s 60 0.815242 6 H s + 9 0.711244 1 O pz 23 -0.711244 2 O pz + 8 0.543606 1 O py 22 0.543606 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.519811D-01 Symmetry=b1 + MO Center= -4.0D-20, -3.6D-18, 5.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.913254 3 C px 31 -0.760080 3 C px + 45 -0.721670 4 C px 49 0.460693 4 C px + + Vector 24 Occ=0.000000D+00 E= 9.217474D-01 Symmetry=a1 + MO Center= -1.7D-15, 3.4D-14, 2.9D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -1.390735 4 C s 37 1.327067 3 C pz + 30 0.856613 3 C s 34 -0.564518 3 C s + 33 -0.494096 3 C pz 6 0.441181 1 O s + 20 0.441181 2 O s 51 -0.411592 4 C pz + 47 0.395375 4 C pz 57 0.305095 5 H s + + Vector 25 Occ=0.000000D+00 E= 9.354566D-01 Symmetry=a1 + MO Center= -1.9D-15, 3.3D-15, 7.9D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.664696 3 C pz 34 0.842889 3 C s + 51 0.791898 4 C pz 33 -0.713360 3 C pz + 44 -0.663523 4 C s 30 -0.439329 3 C s + 57 -0.439051 5 H s 59 -0.439051 6 H s + 6 0.288120 1 O s 20 0.288120 2 O s + + Vector 26 Occ=0.000000D+00 E= 9.366595D-01 Symmetry=b1 + MO Center= 2.7D-15, 4.7D-18, 8.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.210678 3 C px 49 -1.174454 4 C px + 45 0.849890 4 C px 31 -0.714586 3 C px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.12652069 + + moments of inertia (a.u.) + ------------------ + 308.700486978276 0.000000000000 0.000000000000 + 0.000000000000 161.330758736844 0.000000000000 + 0.000000000000 0.000000000000 147.369728241432 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 3 C 6 5.25 2.00 0.67 1.78 0.26 0.39 0.15 + 4 C 6 6.84 2.00 0.61 2.03 0.63 1.54 0.03 + 5 H 1 0.96 0.53 0.44 + 6 H 1 0.96 0.53 0.44 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -2.000000 0.000000 30.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 0.621978 0.000000 -0.110889 + + 2 2 0 0 -21.027326 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -28.492551 0.000000 76.741159 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -28.286393 0.000000 93.951830 + + + Parallel integral file used 12 records with 0 large values + + Line search: + step= 1.00 grad=-1.2D-06 hess= 8.7D-07 energy= -226.757241 mode=downhill + new step= 0.72 predicted energy= -226.757241 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 4 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 o 8.0000 0.00000000 -1.11163336 -0.71841794 + 2 o 8.0000 0.00000000 1.11163336 -0.71841794 + 3 c 6.0000 0.00000000 0.00000000 -0.06919285 + 4 c 6.0000 0.00000000 0.00000000 1.34117451 + 5 h 1.0000 0.00000000 -0.92535734 1.90167697 + 6 h 1.0000 0.00000000 0.92535734 1.90167697 + + Atomic Mass + ----------- + + o 15.994910 + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 104.7551585191 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -0.1123312908 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 4 + + Symmetry unique atoms + + 1 3 4 5 + + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + van der Waals surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.10068246 -1.35761305 1.720 + 2 0.00000000 2.10068246 -1.35761305 1.720 + 3 0.00000000 0.00000000 -0.13075553 2.000 + 4 0.00000000 0.00000000 2.53445232 2.000 + 5 0.00000000 -1.74867181 3.59364839 1.300 + 6 0.00000000 1.74867181 3.59364839 1.300 + number of segments per atom = 320 + number of points per atom = 320 + atom ( nspa, nppa ) + ---------------------- + 1 ( 197, 0 ) 0 + 2 ( 197, 0 ) 0 + 3 ( 100, 0 ) 0 + 4 ( 184, 0 ) 0 + 5 ( 120, 0 ) 0 + 6 ( 120, 0 ) 0 + number of -cosmo- surface points = 918 + molecular surface = 88.060 angstrom**2 + molecular volume = 68.510 angstrom**3 + G(cav/disp) = 1.300 kcal/mol + -lineq- algorithm = 0 + -bem- low level = 3 + -bem- from -icosahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + old potential + + + + ao basis = "ao basis" + functions = 60 + atoms = 6 + closed shells = 16 + open shells = 0 + charge = -2.00 + wavefunction = RHF + input vectors = ./cosmo_h2cco2_opt.movecs + output vectors = ./cosmo_h2cco2_opt.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + + Forming initial guess at 18.1s + + + Loading old vectors from job with title : + +old potential + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + + Starting SCF solution at 18.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + Alternative 1 + -atmefc- energy = 12.505943759083 + -elcefc- energy = -13.337928669558 + -efcefc- energy = 0.418870058771 + -lambda- energy = 0.002877603533 + -solnrg- energy = -0.413114851705 + -allefc- energy = -0.831984910476 -0.837740117542 + -ecos - energy = 12.924813817854 + Alternative 2 + -atmefc- energy = 12.505943759083 + -elcefc- energy = -13.337928669558 + -solnrg- energy = -0.415992455238 + -allefc- energy = -0.831984910476 + -ecos - energy = 12.924813817854 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871348 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.512D+04 #integrals = 4.825D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 2 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -226.7572411420 7.82D-04 2.33D-04 18.4 + Alternative 1 + -atmefc- energy = 12.505958787866 + -elcefc- energy = -13.337946541338 + -efcefc- energy = 0.418871402527 + -lambda- energy = 0.002877525791 + -solnrg- energy = -0.413116350945 + -allefc- energy = -0.831987753472 -0.837742805054 + -ecos - energy = 12.924830190393 + Alternative 2 + -atmefc- energy = 12.505958787866 + -elcefc- energy = -13.337946541338 + -solnrg- energy = -0.415993876736 + -allefc- energy = -0.831987753472 + -ecos - energy = 12.924830190393 + 2 -226.7572411949 8.11D-06 4.44D-06 18.6 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -226.7572411949 + (electrostatic) solvation energy = 226.7572411949 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -226.757241194864 + One-electron energy = -548.263323090158 + Two-electron energy = 203.826093185850 + Nuclear repulsion energy = 104.755158519052 + COSMO energy = 12.924830190393 + + Time for solution = 0.6s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Final eigenvalues + ----------------- + + 1 + 1 -20.4056 + 2 -20.4056 + 3 -11.2454 + 4 -11.0917 + 5 -1.2754 + 6 -1.1643 + 7 -0.8642 + 8 -0.6270 + 9 -0.5360 + 10 -0.5337 + 11 -0.4869 + 12 -0.4570 + 13 -0.3421 + 14 -0.3354 + 15 -0.3218 + 16 -0.2135 + 17 0.3348 + 18 0.3530 + 19 0.3796 + 20 0.5376 + 21 0.5488 + 22 0.6071 + 23 0.8520 + 24 0.9218 + 25 0.9355 + 26 0.9367 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 5 Occ=2.000000D+00 E=-1.275434D+00 Symmetry=a1 + MO Center= 1.0D-21, 1.2D-17, -5.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.297285 1 O s 20 0.297285 2 O s + 2 0.284613 1 O s 16 0.284613 2 O s + 30 0.238916 3 C s + + Vector 6 Occ=2.000000D+00 E=-1.164344D+00 Symmetry=b2 + MO Center= 9.0D-26, 8.3D-17, -5.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.366872 1 O s 20 -0.366872 2 O s + 2 0.326567 1 O s 16 -0.326567 2 O s + 32 -0.224308 3 C py 1 -0.153489 1 O s + 15 0.153489 2 O s + + Vector 7 Occ=2.000000D+00 E=-8.642157D-01 Symmetry=a1 + MO Center= -3.1D-21, 2.3D-17, 9.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323099 4 C s 48 0.317637 4 C s + 33 0.216545 3 C pz 43 -0.179421 4 C s + 30 0.160790 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.269715D-01 Symmetry=a1 + MO Center= 1.7D-32, 3.6D-17, 2.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.272143 3 C s 47 -0.220157 4 C pz + 6 -0.210874 1 O s 20 -0.210874 2 O s + 4 0.200980 1 O py 18 -0.200980 2 O py + 48 -0.161117 4 C s 34 0.157458 3 C s + 8 0.152953 1 O py 22 -0.152953 2 O py + + Vector 9 Occ=2.000000D+00 E=-5.359555D-01 Symmetry=a1 + MO Center= 4.7D-20, -6.1D-17, 1.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.330352 3 C pz 4 -0.265872 1 O py + 18 0.265872 2 O py 47 -0.258112 4 C pz + 8 -0.196676 1 O py 22 0.196676 2 O py + 51 -0.152852 4 C pz + + Vector 10 Occ=2.000000D+00 E=-5.336810D-01 Symmetry=b2 + MO Center= -2.9D-33, 3.1D-17, 6.9D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.284718 3 C py 46 0.237071 4 C py + 5 -0.226215 1 O pz 19 0.226215 2 O pz + 9 -0.174466 1 O pz 23 0.174466 2 O pz + 4 -0.170470 1 O py 18 -0.170470 2 O py + 50 0.153660 4 C py + + Vector 11 Occ=2.000000D+00 E=-4.868754D-01 Symmetry=b1 + MO Center= -5.5D-17, -2.0D-17, -4.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.324175 1 O px 17 0.324175 2 O px + 31 0.289263 3 C px 7 0.245904 1 O px + 21 0.245904 2 O px 35 0.174993 3 C px + + Vector 12 Occ=2.000000D+00 E=-4.569510D-01 Symmetry=b2 + MO Center= 5.8D-23, 9.6D-17, 8.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.312970 4 C py 58 -0.244859 5 H s + 60 0.244859 6 H s 32 -0.217628 3 C py + 4 0.203284 1 O py 18 0.203284 2 O py + 57 -0.200990 5 H s 59 0.200990 6 H s + 8 0.161144 1 O py 22 0.161144 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.421066D-01 Symmetry=a1 + MO Center= 3.6D-18, 1.3D-16, -3.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.384556 1 O pz 19 0.384556 2 O pz + 9 0.338883 1 O pz 23 0.338883 2 O pz + 48 -0.270849 4 C s 47 0.230758 4 C pz + 33 -0.197343 3 C pz + + Vector 14 Occ=2.000000D+00 E=-3.354305D-01 Symmetry=a2 + MO Center= 2.3D-20, 1.2D-16, -7.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428561 1 O px 17 -0.428561 2 O px + 7 0.392014 1 O px 21 -0.392014 2 O px + + Vector 15 Occ=2.000000D+00 E=-3.217592D-01 Symmetry=b2 + MO Center= 1.9D-23, 5.6D-17, -5.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.316619 1 O py 18 0.316619 2 O py + 5 -0.314987 1 O pz 19 0.314987 2 O pz + 8 0.286695 1 O py 22 0.286695 2 O py + 9 -0.259435 1 O pz 23 0.259435 2 O pz + + Vector 16 Occ=2.000000D+00 E=-2.135311D-01 Symmetry=b1 + MO Center= 1.0D-15, -1.2D-16, 9.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.555195 4 C px 45 0.441965 4 C px + 3 -0.189010 1 O px 7 -0.188508 1 O px + 17 -0.189010 2 O px 21 -0.188508 2 O px + + Vector 17 Occ=0.000000D+00 E= 3.347869D-01 Symmetry=a1 + MO Center= 5.2D-17, -7.3D-17, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.969296 4 C s 58 -1.560841 5 H s + 60 -1.560841 6 H s 51 0.953268 4 C pz + 37 0.240006 3 C pz 47 0.190196 4 C pz + 6 0.167258 1 O s 20 0.167258 2 O s + + Vector 18 Occ=0.000000D+00 E= 3.530316D-01 Symmetry=b1 + MO Center= -2.9D-18, -1.1D-16, 9.9D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.910522 3 C px 49 -0.588251 4 C px + 31 0.497084 3 C px 7 -0.406185 1 O px + 21 -0.406185 2 O px 3 -0.233683 1 O px + 17 -0.233683 2 O px 45 -0.166526 4 C px + + Vector 19 Occ=0.000000D+00 E= 3.796267D-01 Symmetry=b2 + MO Center= 5.0D-25, 6.9D-16, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.902059 5 H s 60 -1.902059 6 H s + 50 1.892115 4 C py 36 -0.538681 3 C py + 46 0.328122 4 C py 6 -0.212573 1 O s + 20 0.212573 2 O s + + Vector 20 Occ=0.000000D+00 E= 5.376341D-01 Symmetry=a1 + MO Center= -1.1D-18, -6.5D-17, 9.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.470017 3 C s 51 2.305997 4 C pz + 48 -1.940206 4 C s 6 -0.891104 1 O s + 20 -0.891104 2 O s 37 0.817301 3 C pz + 8 -0.515608 1 O py 22 0.515608 2 O py + 9 -0.350529 1 O pz 23 -0.350529 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.487589D-01 Symmetry=a1 + MO Center= 1.2D-17, 4.0D-16, -4.3D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.040397 3 C pz 48 -2.526852 4 C s + 51 1.817640 4 C pz 6 1.347767 1 O s + 20 1.347767 2 O s 8 0.839560 1 O py + 22 -0.839560 2 O py 33 0.285454 3 C pz + 30 0.243555 3 C s 34 -0.223037 3 C s + + Vector 22 Occ=0.000000D+00 E= 6.070772D-01 Symmetry=b2 + MO Center= 2.6D-24, 3.5D-16, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.266324 3 C py 6 1.859417 1 O s + 20 -1.859417 2 O s 50 -1.335064 4 C py + 58 -0.815475 5 H s 60 0.815475 6 H s + 9 0.711340 1 O pz 23 -0.711340 2 O pz + 8 0.543273 1 O py 22 0.543273 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.519622D-01 Symmetry=b1 + MO Center= -7.4D-20, 5.2D-18, 5.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.913034 3 C px 31 -0.759895 3 C px + 45 -0.721845 4 C px 49 0.460919 4 C px + + Vector 24 Occ=0.000000D+00 E= 9.217935D-01 Symmetry=a1 + MO Center= -1.7D-15, 3.4D-14, 3.0D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -1.391331 4 C s 37 1.327365 3 C pz + 30 0.856572 3 C s 34 -0.564082 3 C s + 33 -0.493709 3 C pz 6 0.441308 1 O s + 20 0.441308 2 O s 51 -0.411566 4 C pz + 47 0.395672 4 C pz 57 0.305261 5 H s + + Vector 25 Occ=0.000000D+00 E= 9.354759D-01 Symmetry=a1 + MO Center= -1.9D-15, 3.4D-15, 7.9D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.666432 3 C pz 34 0.842977 3 C s + 51 0.791497 4 C pz 33 -0.713010 3 C pz + 44 -0.664120 4 C s 30 -0.439594 3 C s + 57 -0.438927 5 H s 59 -0.438927 6 H s + 6 0.288834 1 O s 20 0.288834 2 O s + + Vector 26 Occ=0.000000D+00 E= 9.366715D-01 Symmetry=b1 + MO Center= 2.7D-15, -1.4D-17, 8.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.210962 3 C px 49 -1.174431 4 C px + 45 0.849724 4 C px 31 -0.714770 3 C px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.12657252 + + moments of inertia (a.u.) + ------------------ + 308.679226458577 0.000000000000 0.000000000000 + 0.000000000000 161.348850432887 0.000000000000 + 0.000000000000 0.000000000000 147.330376025690 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 3 C 6 5.25 2.00 0.67 1.78 0.26 0.39 0.15 + 4 C 6 6.84 2.00 0.61 2.03 0.63 1.54 0.03 + 5 H 1 0.96 0.53 0.44 + 6 H 1 0.96 0.53 0.44 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -2.000000 0.000000 30.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 0.622834 0.000000 -0.112331 + + 2 2 0 0 -21.027001 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -28.490790 0.000000 76.721575 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -28.286863 0.000000 93.961702 + + + Parallel integral file used 12 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + old potential + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 o 0.000000 -2.100682 -1.357613 0.000000 0.000000 0.000010 + 2 o 0.000000 2.100682 -1.357613 0.000000 -0.000000 0.000010 + 3 c 0.000000 0.000000 -0.130756 0.000000 0.000000 -0.000003 + 4 c 0.000000 0.000000 2.534452 0.000000 0.000000 -0.000041 + 5 h 0.000000 -1.748672 3.593648 0.000000 0.000023 0.000013 + 6 h 0.000000 1.748672 3.593648 0.000000 -0.000023 0.000013 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.05 | 0.17 | + ---------------------------------------- + | WALL | 0.05 | 0.17 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 4 -226.75724119 -4.5D-07 0.00002 0.00001 0.00035 0.00074 18.9 + ok ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.28733 -0.00001 + 2 Stretch 2 3 1.28733 -0.00001 + 3 Stretch 3 4 1.41037 -0.00002 + 4 Stretch 4 5 1.08187 -0.00001 + 5 Stretch 4 6 1.08187 -0.00001 + 6 Bend 1 3 2 119.42774 0.00001 + 7 Bend 1 3 4 120.28613 -0.00000 + 8 Bend 2 3 4 120.28613 -0.00000 + 9 Bend 3 4 5 121.20390 0.00001 + 10 Bend 3 4 6 121.20390 0.00001 + 11 Bend 5 4 6 117.59220 -0.00002 + 12 Torsion 1 3 4 5 0.00000 0.00000 + 13 Torsion 1 3 4 6 180.00000 0.00000 + 14 Torsion 2 3 4 5 180.00000 0.00000 + 15 Torsion 2 3 4 6 0.00000 0.00000 + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 4 -226.75724119 -4.5D-07 0.00002 0.00001 0.00035 0.00074 18.9 + ok ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.28733 -0.00001 + 2 Stretch 2 3 1.28733 -0.00001 + 3 Stretch 3 4 1.41037 -0.00002 + 4 Stretch 4 5 1.08187 -0.00001 + 5 Stretch 4 6 1.08187 -0.00001 + 6 Bend 1 3 2 119.42774 0.00001 + 7 Bend 1 3 4 120.28613 -0.00000 + 8 Bend 2 3 4 120.28613 -0.00000 + 9 Bend 3 4 5 121.20390 0.00001 + 10 Bend 3 4 6 121.20390 0.00001 + 11 Bend 5 4 6 117.59220 -0.00002 + 12 Torsion 1 3 4 5 0.00000 0.00000 + 13 Torsion 1 3 4 6 180.00000 0.00000 + 14 Torsion 2 3 4 5 180.00000 0.00000 + 15 Torsion 2 3 4 6 0.00000 0.00000 + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 o 8.0000 0.00000000 -1.11163336 -0.71841794 + 2 o 8.0000 0.00000000 1.11163336 -0.71841794 + 3 c 6.0000 0.00000000 0.00000000 -0.06919285 + 4 c 6.0000 0.00000000 0.00000000 1.34117451 + 5 h 1.0000 0.00000000 -0.92535734 1.90167697 + 6 h 1.0000 0.00000000 0.92535734 1.90167697 + + Atomic Mass + ----------- + + o 15.994910 + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 104.7551585191 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -0.1123312908 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 4 + + Symmetry unique atoms + + 1 3 4 5 + + + Final and change from initial internal coordinates + -------------------------------------------------- + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Change + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.28733 -0.06751 + 2 Stretch 2 3 1.28733 -0.06751 + 3 Stretch 3 4 1.41037 0.08158 + 4 Stretch 4 5 1.08187 0.00927 + 5 Stretch 4 6 1.08187 0.00927 + 6 Bend 1 3 2 119.42774 8.04757 + 7 Bend 1 3 4 120.28613 -4.02378 + 8 Bend 2 3 4 120.28613 -4.02378 + 9 Bend 3 4 5 121.20390 1.06136 + 10 Bend 3 4 6 121.20390 1.06136 + 11 Bend 5 4 6 117.59220 -2.12273 + 12 Torsion 1 3 4 5 0.00000 0.00000 + 13 Torsion 1 3 4 6 180.00000 0.00000 + 14 Torsion 2 3 4 5 180.00000 0.00000 + 15 Torsion 2 3 4 6 0.00000 0.00000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 3 c | 1 o | 2.43270 | 1.28733 + 3 c | 2 o | 2.43270 | 1.28733 + 4 c | 3 c | 2.66521 | 1.41037 + 5 h | 4 c | 2.04444 | 1.08187 + 6 h | 4 c | 2.04444 | 1.08187 + ------------------------------------------------------------------------------ + number of included internuclear distances: 5 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 1 o | 3 c | 2 o | 119.43 + 1 o | 3 c | 4 c | 120.29 + 2 o | 3 c | 4 c | 120.29 + 3 c | 4 c | 5 h | 121.20 + 3 c | 4 c | 6 h | 121.20 + 5 h | 4 c | 6 h | 117.59 + ------------------------------------------------------------------------------ + number of included internuclear angles: 6 + ============================================================================== + + + + + Task times cpu: 9.2s wall: 9.2s + + + NWChem Input Module + ------------------- + + + GEPOL cavity + ------------ + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + C2V symmetry detected + + ------ + auto-z + ------ + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + + Geometry "geometry" -> " " + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 o 8.0000 0.00000000 -1.11909860 -0.74663533 + 2 o 8.0000 0.00000000 1.11909860 -0.74663533 + 3 c 6.0000 0.00000000 0.00000000 0.01704568 + 4 c 6.0000 0.00000000 0.00000000 1.34583332 + 5 h 1.0000 0.00000000 -0.92756722 1.88444570 + 6 h 1.0000 0.00000000 0.92756722 1.88444570 + + Atomic Mass + ----------- + + o 15.994910 + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 103.3732581554 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 4 + + Symmetry unique atoms + + 1 3 4 5 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 3 1.35484 + 2 Stretch 2 3 1.35484 + 3 Stretch 3 4 1.32879 + 4 Stretch 4 5 1.07261 + 5 Stretch 4 6 1.07261 + 6 Bend 1 3 2 111.38018 + 7 Bend 1 3 4 124.30991 + 8 Bend 2 3 4 124.30991 + 9 Bend 3 4 5 120.14254 + 10 Bend 3 4 6 120.14254 + 11 Bend 5 4 6 119.71492 + 12 Torsion 1 3 4 5 0.00000 + 13 Torsion 1 3 4 6 180.00000 + 14 Torsion 2 3 4 5 180.00000 + 15 Torsion 2 3 4 6 0.00000 + + + XYZ format geometry + ------------------- + 6 + geometry + o 0.00000000 -1.11909860 -0.74663533 + o 0.00000000 1.11909860 -0.74663533 + c 0.00000000 0.00000000 0.01704568 + c 0.00000000 0.00000000 1.34583332 + h 0.00000000 -0.92756722 1.88444570 + h 0.00000000 0.92756722 1.88444570 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 3 c | 1 o | 2.56028 | 1.35484 + 3 c | 2 o | 2.56028 | 1.35484 + 4 c | 3 c | 2.51104 | 1.32879 + 5 h | 4 c | 2.02693 | 1.07261 + 6 h | 4 c | 2.02693 | 1.07261 + ------------------------------------------------------------------------------ + number of included internuclear distances: 5 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 1 o | 3 c | 2 o | 111.38 + 1 o | 3 c | 4 c | 124.31 + 2 o | 3 c | 4 c | 124.31 + 3 c | 4 c | 5 h | 120.14 + 3 c | 4 c | 6 h | 120.14 + 5 h | 4 c | 6 h | 119.71 + ------------------------------------------------------------------------------ + number of included internuclear angles: 6 + ============================================================================== + + + + + Deleted DRIVER restart files + + + + NWChem Geometry Optimization + ---------------------------- + + + + + GEPOL cavity + + + no constraints, skipping 0.0000000000000000 + maximum gradient threshold (gmax) = 0.000450 + rms gradient threshold (grms) = 0.000300 + maximum cartesian step threshold (xmax) = 0.001800 + rms cartesian step threshold (xrms) = 0.001200 + fixed trust radius (trust) = 0.300000 + maximum step size to saddle (sadstp) = 0.100000 + energy precision (eprec) = 1.0D-07 + maximum number of steps (nptopt) = 99 + initial hessian option (inhess) = 0 + line search option (linopt) = 1 + hessian update option (modupd) = 1 + saddle point option (modsad) = 0 + initial eigen-mode to follow (moddir) = 0 + initial variable to follow (vardir) = 0 + follow first negative mode (firstneg) = T + apply conjugacy (opcg) = F + source of zmatrix = autoz + + + ------------------- + Energy Minimization + ------------------- + + + Names of Z-matrix variables + 1 2 3 4 5 + 6 7 8 9 10 + 11 12 13 14 15 + + Variables with the same non-blank name are constrained to be equal + + + Using diagonal initial Hessian + Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 + + -------- + Step 0 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 o 8.0000 0.00000000 -1.11909860 -0.74663533 + 2 o 8.0000 0.00000000 1.11909860 -0.74663533 + 3 c 6.0000 0.00000000 0.00000000 0.01704568 + 4 c 6.0000 0.00000000 0.00000000 1.34583332 + 5 h 1.0000 0.00000000 -0.92756722 1.88444570 + 6 h 1.0000 0.00000000 0.92756722 1.88444570 + + Atomic Mass + ----------- + + o 15.994910 + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 103.3732581554 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 4 + + Symmetry unique atoms + + 1 3 4 5 + + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent excluded surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.11478971 -1.41093619 1.720 + 2 0.00000000 2.11478971 -1.41093619 1.720 + 3 0.00000000 0.00000000 0.03221166 2.000 + 4 0.00000000 0.00000000 2.54325619 2.000 + 5 0.00000000 -1.75284788 3.56108601 1.300 + 6 0.00000000 1.75284788 3.56108601 1.300 + number of -cosmo- surface points = 2328 + molecular surface = 89.389 angstrom**2 + molecular volume = 69.239 angstrom**3 + G(cav/disp) = 1.307 kcal/mol + -lineq- algorithm = 0 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + GEPOL cavity + + + + ao basis = "ao basis" + functions = 60 + atoms = 6 + closed shells = 16 + open shells = 0 + charge = -2.00 + wavefunction = RHF + input vectors = ./cosmo_h2cco2_opt.movecs + output vectors = ./cosmo_h2cco2_opt.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + + Forming initial guess at 18.9s + + + Loading old vectors from job with title : + +old potential + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + + Starting SCF solution at 18.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + Alternative 1 + -atmefc- energy = 12.507272888754 + -elcefc- energy = -13.347205541241 + -efcefc- energy = 0.421469078656 + -lambda- energy = 0.002805326603 + -solnrg- energy = -0.418463573831 + -allefc- energy = -0.839932652487 -0.842938157312 + -ecos - energy = 12.928741967410 + Alternative 2 + -atmefc- energy = 12.507272888754 + -elcefc- energy = -13.347205541241 + -solnrg- energy = -0.419966326244 + -allefc- energy = -0.839932652487 + -ecos - energy = 12.927239214997 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871348 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.508D+04 #integrals = 4.812D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -226.7282362013 3.90D-01 9.12D-02 19.7 + Alternative 1 + -atmefc- energy = 12.552843642318 + -elcefc- energy = -13.401725747001 + -efcefc- energy = 0.425998351382 + -lambda- energy = 0.002675164666 + -solnrg- energy = -0.422883753302 + -allefc- energy = -0.848882104684 -0.851996702764 + -ecos - energy = 12.978841993700 + Alternative 2 + -atmefc- energy = 12.552843642318 + -elcefc- energy = -13.401725747001 + -solnrg- energy = -0.424441052342 + -allefc- energy = -0.848882104684 + -ecos - energy = 12.977284694659 + 2 -226.7431443932 3.75D-02 2.16D-02 20.3 + Alternative 1 + -atmefc- energy = 12.563371046656 + -elcefc- energy = -13.414584320989 + -efcefc- energy = 0.427177270358 + -lambda- energy = 0.002643800631 + -solnrg- energy = -0.424036003974 + -allefc- energy = -0.851213274332 -0.854354540716 + -ecos - energy = 12.990548317015 + Alternative 2 + -atmefc- energy = 12.563371046656 + -elcefc- energy = -13.414584320989 + -solnrg- energy = -0.425606637166 + -allefc- energy = -0.851213274332 + -ecos - energy = 12.988977683823 + 3 -226.7434847222 4.66D-03 2.81D-03 20.9 + Alternative 1 + -atmefc- energy = 12.565444810443 + -elcefc- energy = -13.417186120048 + -efcefc- energy = 0.427444138777 + -lambda- energy = 0.002638850854 + -solnrg- energy = -0.424297170828 + -allefc- energy = -0.851741309605 -0.854888277554 + -ecos - energy = 12.992888949220 + Alternative 2 + -atmefc- energy = 12.565444810443 + -elcefc- energy = -13.417186120048 + -solnrg- energy = -0.425870654802 + -allefc- energy = -0.851741309605 + -ecos - energy = 12.991315465245 + 4 -226.7434922507 1.10D-03 6.28D-04 21.5 + Alternative 1 + -atmefc- energy = 12.565923351612 + -elcefc- energy = -13.417787773121 + -efcefc- energy = 0.427506354206 + -lambda- energy = 0.002637661577 + -solnrg- energy = -0.424358067303 + -allefc- energy = -0.851864421509 -0.855012708412 + -ecos - energy = 12.993429705818 + Alternative 2 + -atmefc- energy = 12.565923351612 + -elcefc- energy = -13.417787773121 + -solnrg- energy = -0.425932210755 + -allefc- energy = -0.851864421509 + -ecos - energy = 12.991855562366 + 5 -226.7434931580 2.58D-04 1.45D-04 22.1 + Alternative 1 + -atmefc- energy = 12.566034654521 + -elcefc- energy = -13.417927704940 + -efcefc- energy = 0.427520821773 + -lambda- energy = 0.002637383100 + -solnrg- energy = -0.424372228646 + -allefc- energy = -0.851893050420 -0.855041643547 + -ecos - energy = 12.993555476294 + Alternative 2 + -atmefc- energy = 12.566034654521 + -elcefc- energy = -13.417927704940 + -solnrg- energy = -0.425946525210 + -allefc- energy = -0.851893050420 + -ecos - energy = 12.991981179731 + 6 -226.7434933245 6.02D-05 3.43D-05 22.7 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -226.7434933245 + (electrostatic) solvation energy = 226.7434933245 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -226.743493324537 + One-electron energy = -545.848027623365 + Two-electron energy = 202.739294963686 + Nuclear repulsion energy = 103.373258155412 + COSMO energy = 12.991981179731 + + Time for solution = 3.8s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 b2 10 a1 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b2 + + Final eigenvalues + ----------------- + + 1 + 1 -20.3956 + 2 -20.3956 + 3 -11.2401 + 4 -11.1022 + 5 -1.2323 + 6 -1.1212 + 7 -0.9037 + 8 -0.6278 + 9 -0.5381 + 10 -0.5233 + 11 -0.4650 + 12 -0.4363 + 13 -0.3480 + 14 -0.3212 + 15 -0.3007 + 16 -0.2335 + 17 0.3319 + 18 0.3424 + 19 0.3656 + 20 0.5363 + 21 0.5535 + 22 0.5813 + 23 0.8391 + 24 0.8872 + 25 0.9294 + 26 0.9310 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 5 Occ=2.000000D+00 E=-1.232338D+00 Symmetry=a1 + MO Center= 4.7D-19, 7.2D-17, -5.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.308833 1 O s 20 0.308833 2 O s + 2 0.283955 1 O s 16 0.283955 2 O s + 30 0.227161 3 C s + + Vector 6 Occ=2.000000D+00 E=-1.121189D+00 Symmetry=b2 + MO Center= 1.4D-32, 1.7D-18, -6.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.382572 1 O s 20 -0.382572 2 O s + 2 0.330484 1 O s 16 -0.330484 2 O s + 32 -0.190341 3 C py 1 -0.154970 1 O s + 15 0.154970 2 O s + + Vector 7 Occ=2.000000D+00 E=-9.037029D-01 Symmetry=a1 + MO Center= 6.3D-19, -3.7D-17, 8.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323892 4 C s 48 0.309839 4 C s + 33 0.231778 3 C pz 43 -0.180701 4 C s + 30 0.179710 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.278108D-01 Symmetry=a1 + MO Center= 3.9D-18, -2.6D-16, 6.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.281497 4 C pz 30 0.268346 3 C s + 48 -0.178119 4 C s 6 -0.176509 1 O s + 20 -0.176509 2 O s 34 0.174976 3 C s + + Vector 9 Occ=2.000000D+00 E=-5.381232D-01 Symmetry=b2 + MO Center= -5.2D-34, 1.1D-17, 8.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.334627 4 C py 32 0.214598 3 C py + 50 0.188529 4 C py 57 -0.183937 5 H s + 59 0.183937 6 H s 5 -0.166336 1 O pz + 19 0.166336 2 O pz 58 -0.151165 5 H s + 60 0.151165 6 H s + + Vector 10 Occ=2.000000D+00 E=-5.233288D-01 Symmetry=a1 + MO Center= 3.0D-18, 2.1D-16, -4.9D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.341088 3 C pz 4 -0.290852 1 O py + 18 0.290852 2 O py 47 -0.247416 4 C pz + 8 -0.224466 1 O py 22 0.224466 2 O py + 51 -0.164224 4 C pz + + Vector 11 Occ=2.000000D+00 E=-4.649882D-01 Symmetry=b1 + MO Center= -3.9D-17, 5.8D-17, -3.0D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.310448 1 O px 17 0.310448 2 O px + 31 0.285558 3 C px 7 0.241277 1 O px + 21 0.241277 2 O px 35 0.186359 3 C px + 45 0.156430 4 C px + + Vector 12 Occ=2.000000D+00 E=-4.362828D-01 Symmetry=b2 + MO Center= 1.7D-21, 3.0D-16, 1.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.288265 3 C py 46 -0.231760 4 C py + 5 -0.224326 1 O pz 19 0.224326 2 O pz + 4 -0.208698 1 O py 18 -0.208698 2 O py + 58 0.200763 5 H s 60 -0.200763 6 H s + 9 -0.187134 1 O pz 23 0.187134 2 O pz + + Vector 13 Occ=2.000000D+00 E=-3.480150D-01 Symmetry=a1 + MO Center= 1.4D-18, 5.5D-16, -5.6D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.386223 1 O pz 19 0.386223 2 O pz + 9 0.343814 1 O pz 23 0.343814 2 O pz + 48 -0.258548 4 C s 47 0.185038 4 C pz + 33 -0.174086 3 C pz + + Vector 14 Occ=2.000000D+00 E=-3.211873D-01 Symmetry=a2 + MO Center= 2.1D-20, -8.1D-16, -7.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.427691 1 O px 17 -0.427691 2 O px + 7 0.395386 1 O px 21 -0.395386 2 O px + + Vector 15 Occ=2.000000D+00 E=-3.007280D-01 Symmetry=b2 + MO Center= 3.1D-21, 5.0D-16, -6.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.350000 1 O py 18 0.350000 2 O py + 8 0.323996 1 O py 22 0.323996 2 O py + 5 -0.282334 1 O pz 19 0.282334 2 O pz + 9 -0.228952 1 O pz 23 0.228952 2 O pz + + Vector 16 Occ=2.000000D+00 E=-2.335468D-01 Symmetry=b1 + MO Center= 9.6D-16, -3.0D-16, 7.6D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.505405 4 C px 45 0.425074 4 C px + 3 -0.224438 1 O px 17 -0.224438 2 O px + 7 -0.221060 1 O px 21 -0.221060 2 O px + + Vector 17 Occ=0.000000D+00 E= 3.318572D-01 Symmetry=a1 + MO Center= 4.7D-17, 3.2D-16, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.929096 4 C s 58 -1.569339 5 H s + 60 -1.569339 6 H s 51 0.967411 4 C pz + 37 0.238567 3 C pz 47 0.194899 4 C pz + + Vector 18 Occ=0.000000D+00 E= 3.424137D-01 Symmetry=b1 + MO Center= 5.2D-17, -7.6D-16, 2.7D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.900918 3 C px 49 -0.679886 4 C px + 31 0.489860 3 C px 7 -0.358284 1 O px + 21 -0.358284 2 O px 3 -0.210309 1 O px + 17 -0.210309 2 O px 45 -0.188186 4 C px + + Vector 19 Occ=0.000000D+00 E= 3.655699D-01 Symmetry=b2 + MO Center= -3.8D-24, 2.3D-17, 1.9D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.901099 5 H s 60 -1.901099 6 H s + 50 1.885988 4 C py 36 -0.447989 3 C py + 46 0.316415 4 C py + + Vector 20 Occ=0.000000D+00 E= 5.362895D-01 Symmetry=a1 + MO Center= 8.6D-19, -1.6D-16, 1.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.620558 3 C s 51 2.474839 4 C pz + 48 -2.392129 4 C s 37 0.966288 3 C pz + 6 -0.739077 1 O s 20 -0.739077 2 O s + 8 -0.456277 1 O py 22 0.456277 2 O py + 9 -0.374606 1 O pz 23 -0.374606 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.535071D-01 Symmetry=a1 + MO Center= 1.6D-17, 3.2D-15, 1.8D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.251718 3 C pz 48 -3.092577 4 C s + 51 2.103736 4 C pz 6 1.306675 1 O s + 20 1.306675 2 O s 8 0.836391 1 O py + 22 -0.836391 2 O py 34 0.448114 3 C s + 33 0.296244 3 C pz 30 0.256091 3 C s + + Vector 22 Occ=0.000000D+00 E= 5.812757D-01 Symmetry=b2 + MO Center= 4.2D-23, -1.3D-15, 3.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 2.824353 3 C py 50 -1.521420 4 C py + 6 1.480948 1 O s 20 -1.480948 2 O s + 58 -0.972648 5 H s 60 0.972648 6 H s + 9 0.688811 1 O pz 23 -0.688811 2 O pz + 8 0.465706 1 O py 22 0.465706 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.390778D-01 Symmetry=b1 + MO Center= 4.4D-18, 3.4D-18, 7.7D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.830011 4 C px 35 -0.718345 3 C px + 31 0.629409 3 C px 49 -0.631443 4 C px + + Vector 24 Occ=0.000000D+00 E= 8.871826D-01 Symmetry=a1 + MO Center= 5.1D-17, 2.7D-16, -2.4D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.881580 3 C pz 48 -1.593205 4 C s + 30 0.899443 3 C s 6 0.693257 1 O s + 20 0.693257 2 O s 34 -0.675548 3 C s + 33 -0.584371 3 C pz 47 0.295953 4 C pz + 8 0.235300 1 O py 22 -0.235300 2 O py + + Vector 25 Occ=0.000000D+00 E= 9.293619D-01 Symmetry=a1 + MO Center= -8.5D-16, -4.7D-17, 7.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 2.026446 3 C pz 34 1.088314 3 C s + 44 -0.881034 4 C s 30 -0.704796 3 C s + 51 0.666929 4 C pz 6 0.434527 1 O s + 20 0.434527 2 O s 57 -0.388673 5 H s + 59 -0.388673 6 H s 33 -0.376814 3 C pz + + Vector 26 Occ=0.000000D+00 E= 9.309907D-01 Symmetry=b2 + MO Center= 3.1D-21, -2.7D-15, 1.1D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.267289 3 C py 32 -1.015809 3 C py + 6 0.484810 1 O s 20 -0.484810 2 O s + 50 0.453133 4 C py 58 0.423300 5 H s + 60 -0.423300 6 H s 4 -0.214792 1 O py + 18 -0.214792 2 O py 46 -0.188867 4 C py + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.12157608 + + moments of inertia (a.u.) + ------------------ + 315.279729958951 0.000000000000 0.000000000000 + 0.000000000000 166.017486378855 0.000000000000 + 0.000000000000 0.000000000000 149.262243580096 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 9.06 2.00 0.86 2.84 1.02 2.32 0.02 + 2 O 8 9.06 2.00 0.86 2.84 1.02 2.32 0.02 + 3 C 6 5.23 2.00 0.68 1.76 0.27 0.39 0.13 + 4 C 6 6.79 2.00 0.62 2.08 0.61 1.45 0.03 + 5 H 1 0.93 0.53 0.40 + 6 H 1 0.93 0.53 0.40 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -2.000000 0.000000 30.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 1.331796 0.000000 0.000000 + + 2 2 0 0 -20.825253 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -28.893520 0.000000 77.702320 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -27.522362 0.000000 96.029660 + + + Parallel integral file used 13 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + GEPOL cavity + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 o 0.000000 -2.114790 -1.410936 0.000000 -0.027482 -0.047983 + 2 o 0.000000 2.114790 -1.410936 0.000000 0.027482 -0.047983 + 3 c 0.000000 0.000000 0.032212 0.000000 0.000000 0.153862 + 4 c 0.000000 0.000000 2.543256 0.000000 0.000000 -0.046410 + 5 h 0.000000 -1.752848 3.561086 0.000000 0.002546 -0.005743 + 6 h 0.000000 1.752848 3.561086 0.000000 -0.002546 -0.005743 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.12 | 0.17 | + ---------------------------------------- + | WALL | 0.12 | 0.17 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -226.74349332 0.0D+00 0.05790 0.02460 0.00000 0.00000 23.1 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.35484 0.04975 + 2 Stretch 2 3 1.35484 0.04975 + 3 Stretch 3 4 1.32879 -0.05790 + 4 Stretch 4 5 1.07261 -0.00509 + 5 Stretch 4 6 1.07261 -0.00509 + 6 Bend 1 3 2 111.38018 -0.02181 + 7 Bend 1 3 4 124.30991 0.01090 + 8 Bend 2 3 4 124.30991 0.01090 + 9 Bend 3 4 5 120.14254 -0.00132 + 10 Bend 3 4 6 120.14254 -0.00132 + 11 Bend 5 4 6 119.71492 0.00264 + 12 Torsion 1 3 4 5 0.00000 0.00000 + 13 Torsion 1 3 4 6 180.00000 0.00000 + 14 Torsion 2 3 4 5 180.00000 0.00000 + 15 Torsion 2 3 4 6 0.00000 0.00000 + + Restricting large step in mode 6 eval= 6.3D-02 step= 4.2D-01 new= 3.0D-01 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent excluded surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.10106750 -1.34037067 1.720 + 2 0.00000000 2.10106750 -1.34037067 1.720 + 3 0.00000000 0.00000000 -0.09797450 2.000 + 4 0.00000000 0.00000000 2.51970735 2.000 + 5 0.00000000 -1.75173128 3.56738798 1.300 + 6 0.00000000 1.75173128 3.56738798 1.300 + number of -cosmo- surface points = 2276 + molecular surface = 87.251 angstrom**2 + molecular volume = 67.795 angstrom**3 + G(cav/disp) = 1.296 kcal/mol + -lineq- algorithm = 0 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + GEPOL cavity + + + + ao basis = "ao basis" + functions = 60 + atoms = 6 + closed shells = 16 + open shells = 0 + charge = -2.00 + wavefunction = RHF + input vectors = ./cosmo_h2cco2_opt.movecs + output vectors = ./cosmo_h2cco2_opt.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + + Forming initial guess at 23.1s + + + Loading old vectors from job with title : + +GEPOL cavity + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 b2 10 a1 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b2 + + + Starting SCF solution at 23.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + Alternative 1 + -atmefc- energy = 12.579839554738 + -elcefc- energy = -13.426726289594 + -efcefc- energy = 0.424915152945 + -lambda- energy = 0.002715690997 + -solnrg- energy = -0.421971581912 + -allefc- energy = -0.846886734856 -0.849830305889 + -ecos - energy = 13.004754707683 + Alternative 2 + -atmefc- energy = 12.579839554738 + -elcefc- energy = -13.426726289594 + -solnrg- energy = -0.423443367428 + -allefc- energy = -0.846886734856 + -ecos - energy = 13.003282922166 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871348 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.513D+04 #integrals = 4.831D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -226.7468271624 3.41D-01 8.94D-02 23.8 + Alternative 1 + -atmefc- energy = 12.542855485610 + -elcefc- energy = -13.382642782559 + -efcefc- energy = 0.421323496395 + -lambda- energy = 0.002832661282 + -solnrg- energy = -0.418463800554 + -allefc- energy = -0.839787296949 -0.842646992789 + -ecos - energy = 12.964178982005 + Alternative 2 + -atmefc- energy = 12.542855485610 + -elcefc- energy = -13.382642782559 + -solnrg- energy = -0.419893648475 + -allefc- energy = -0.839787296949 + -ecos - energy = 12.962749134085 + 2 -226.7580217353 3.17D-02 1.67D-02 24.4 + Alternative 1 + -atmefc- energy = 12.533841845273 + -elcefc- energy = -13.372079549102 + -efcefc- energy = 0.420540347134 + -lambda- energy = 0.002859394883 + -solnrg- energy = -0.417697356696 + -allefc- energy = -0.838237703830 -0.841080694268 + -ecos - energy = 12.954382192406 + Alternative 2 + -atmefc- energy = 12.533841845273 + -elcefc- energy = -13.372079549102 + -solnrg- energy = -0.419118851915 + -allefc- energy = -0.838237703830 + -ecos - energy = 12.952960697188 + 3 -226.7582214959 3.79D-03 2.28D-03 24.9 + Alternative 1 + -atmefc- energy = 12.532001727045 + -elcefc- energy = -13.369903688413 + -efcefc- energy = 0.420370734046 + -lambda- energy = 0.002863781997 + -solnrg- energy = -0.417531227322 + -allefc- energy = -0.837901961369 -0.840741468092 + -ecos - energy = 12.952372461091 + Alternative 2 + -atmefc- energy = 12.532001727045 + -elcefc- energy = -13.369903688413 + -solnrg- energy = -0.418950980684 + -allefc- energy = -0.837901961369 + -ecos - energy = 12.950952707729 + 4 -226.7582228881 8.79D-04 4.76D-04 25.5 + Alternative 1 + -atmefc- energy = 12.531601795267 + -elcefc- energy = -13.369429177003 + -efcefc- energy = 0.420333056521 + -lambda- energy = 0.002864821546 + -solnrg- energy = -0.417494325215 + -allefc- energy = -0.837827381735 -0.840666113042 + -ecos - energy = 12.951934851788 + Alternative 2 + -atmefc- energy = 12.531601795267 + -elcefc- energy = -13.369429177003 + -solnrg- energy = -0.418913690868 + -allefc- energy = -0.837827381735 + -ecos - energy = 12.950515486135 + 5 -226.7582226541 1.98D-04 1.06D-04 26.1 + Alternative 1 + -atmefc- energy = 12.531514180894 + -elcefc- energy = -13.369325100212 + -efcefc- energy = 0.420324739463 + -lambda- energy = 0.002865049672 + -solnrg- energy = -0.417486179855 + -allefc- energy = -0.837810919317 -0.840649478925 + -ecos - energy = 12.951838920357 + Alternative 2 + -atmefc- energy = 12.531514180894 + -elcefc- energy = -13.369325100212 + -solnrg- energy = -0.418905459659 + -allefc- energy = -0.837810919317 + -ecos - energy = 12.950419640553 + 6 -226.7582225759 4.49D-05 2.64D-05 26.7 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -226.7582225759 + (electrostatic) solvation energy = 226.7582225759 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -226.758222575931 + One-electron energy = -549.028465178010 + Two-electron energy = 204.228770416767 + Nuclear repulsion energy = 105.091052544759 + COSMO energy = 12.950419640553 + + Time for solution = 3.6s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Final eigenvalues + ----------------- + + 1 + 1 -20.4027 + 2 -20.4026 + 3 -11.2407 + 4 -11.0905 + 5 -1.2714 + 6 -1.1596 + 7 -0.8721 + 8 -0.6258 + 9 -0.5349 + 10 -0.5346 + 11 -0.4851 + 12 -0.4550 + 13 -0.3429 + 14 -0.3334 + 15 -0.3184 + 16 -0.2160 + 17 0.3352 + 18 0.3557 + 19 0.3780 + 20 0.5413 + 21 0.5485 + 22 0.6077 + 23 0.8499 + 24 0.9196 + 25 0.9377 + 26 0.9394 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 5 Occ=2.000000D+00 E=-1.271353D+00 Symmetry=a1 + MO Center= 5.0D-19, -1.2D-16, -5.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.297641 1 O s 20 0.297641 2 O s + 2 0.283904 1 O s 16 0.283904 2 O s + 30 0.238442 3 C s + + Vector 6 Occ=2.000000D+00 E=-1.159579D+00 Symmetry=b2 + MO Center= 1.1D-32, -2.4D-17, -5.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.368056 1 O s 20 -0.368056 2 O s + 2 0.326631 1 O s 16 -0.326631 2 O s + 32 -0.221789 3 C py 1 -0.153554 1 O s + 15 0.153554 2 O s + + Vector 7 Occ=2.000000D+00 E=-8.720515D-01 Symmetry=a1 + MO Center= -4.9D-18, 1.6D-16, 9.0D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323002 4 C s 48 0.314734 4 C s + 33 0.223207 3 C pz 43 -0.179714 4 C s + 30 0.163793 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.258028D-01 Symmetry=a1 + MO Center= -7.6D-34, -4.5D-17, 3.0D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.270123 3 C s 47 -0.230739 4 C pz + 6 -0.205392 1 O s 20 -0.205392 2 O s + 4 0.193912 1 O py 18 -0.193912 2 O py + 48 -0.165559 4 C s 34 0.157699 3 C s + + Vector 9 Occ=2.000000D+00 E=-5.349458D-01 Symmetry=a1 + MO Center= -2.1D-19, 1.5D-16, 1.5D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.331832 3 C pz 4 -0.270293 1 O py + 18 0.270293 2 O py 47 -0.258696 4 C pz + 8 -0.200887 1 O py 22 0.200887 2 O py + 51 -0.155756 4 C pz + + Vector 10 Occ=2.000000D+00 E=-5.346142D-01 Symmetry=b2 + MO Center= -2.5D-22, -1.4D-16, 1.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.273820 3 C py 46 0.254259 4 C py + 5 -0.218908 1 O pz 19 0.218908 2 O pz + 9 -0.168906 1 O pz 23 0.168906 2 O pz + 50 0.160831 4 C py 4 -0.158383 1 O py + 18 -0.158383 2 O py + + Vector 11 Occ=2.000000D+00 E=-4.851467D-01 Symmetry=b1 + MO Center= -5.5D-17, -1.9D-16, -3.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.321596 1 O px 17 0.321596 2 O px + 31 0.289601 3 C px 7 0.244314 1 O px + 21 0.244314 2 O px 35 0.175609 3 C px + + Vector 12 Occ=2.000000D+00 E=-4.549748D-01 Symmetry=b2 + MO Center= 5.1D-22, -1.8D-16, 7.0D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.301192 4 C py 58 -0.239639 5 H s + 60 0.239639 6 H s 32 -0.230898 3 C py + 4 0.210172 1 O py 18 0.210172 2 O py + 57 -0.195032 5 H s 59 0.195032 6 H s + 8 0.167237 1 O py 22 0.167237 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.428649D-01 Symmetry=a1 + MO Center= 3.1D-18, -6.9D-17, -4.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.386695 1 O pz 19 0.386695 2 O pz + 9 0.340410 1 O pz 23 0.340410 2 O pz + 48 -0.274421 4 C s 47 0.223973 4 C pz + 33 -0.194418 3 C pz + + Vector 14 Occ=2.000000D+00 E=-3.333515D-01 Symmetry=a2 + MO Center= 2.4D-21, 3.9D-16, -6.9D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428352 1 O px 17 -0.428352 2 O px + 7 0.392490 1 O px 21 -0.392490 2 O px + + Vector 15 Occ=2.000000D+00 E=-3.183564D-01 Symmetry=b2 + MO Center= 2.1D-21, -2.3D-16, -5.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.318564 1 O py 18 0.318564 2 O py + 5 -0.313051 1 O pz 19 0.313051 2 O pz + 8 0.289808 1 O py 22 0.289808 2 O py + 9 -0.257861 1 O pz 23 0.257861 2 O pz + + Vector 16 Occ=2.000000D+00 E=-2.159767D-01 Symmetry=b1 + MO Center= 1.0D-15, -2.8D-16, 9.1D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.547754 4 C px 45 0.439796 4 C px + 3 -0.196194 1 O px 17 -0.196194 2 O px + 7 -0.195143 1 O px 21 -0.195143 2 O px + + Vector 17 Occ=0.000000D+00 E= 3.352059D-01 Symmetry=a1 + MO Center= 5.1D-17, -2.4D-17, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.950155 4 C s 58 -1.562903 5 H s + 60 -1.562903 6 H s 51 0.963122 4 C pz + 37 0.251344 3 C pz 47 0.193632 4 C pz + 6 0.166820 1 O s 20 0.166820 2 O s + + Vector 18 Occ=0.000000D+00 E= 3.557357D-01 Symmetry=b1 + MO Center= -2.8D-17, -2.9D-16, 1.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.920059 3 C px 49 -0.614397 4 C px + 31 0.496197 3 C px 7 -0.402738 1 O px + 21 -0.402738 2 O px 3 -0.230235 1 O px + 17 -0.230235 2 O px 45 -0.167024 4 C px + + Vector 19 Occ=0.000000D+00 E= 3.780019D-01 Symmetry=b2 + MO Center= -1.2D-23, 5.4D-16, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.921091 4 C py 58 1.918245 5 H s + 60 -1.918245 6 H s 36 -0.562383 3 C py + 46 0.327160 4 C py 6 -0.218580 1 O s + 20 0.218580 2 O s + + Vector 20 Occ=0.000000D+00 E= 5.413338D-01 Symmetry=a1 + MO Center= -7.6D-18, 1.1D-16, 1.1D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.618715 3 C s 51 2.470654 4 C pz + 48 -2.237282 4 C s 37 1.021199 3 C pz + 6 -0.822495 1 O s 20 -0.822495 2 O s + 8 -0.475196 1 O py 22 0.475196 2 O py + 9 -0.356547 1 O pz 23 -0.356547 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.485275D-01 Symmetry=a1 + MO Center= 1.4D-17, -8.0D-16, -1.0D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.044957 3 C pz 48 -2.571508 4 C s + 51 1.752027 4 C pz 6 1.388735 1 O s + 20 1.388735 2 O s 8 0.863198 1 O py + 22 -0.863198 2 O py 34 -0.308847 3 C s + 33 0.275975 3 C pz 30 0.244562 3 C s + + Vector 22 Occ=0.000000D+00 E= 6.076703D-01 Symmetry=b2 + MO Center= 5.7D-21, -6.6D-15, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.294171 3 C py 6 1.859246 1 O s + 20 -1.859246 2 O s 50 -1.399551 4 C py + 58 -0.832775 5 H s 60 0.832775 6 H s + 9 0.718043 1 O pz 23 -0.718043 2 O pz + 8 0.544361 1 O py 22 0.544361 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.498551D-01 Symmetry=b1 + MO Center= -1.0D-17, 1.2D-16, 5.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.883479 3 C px 45 -0.743875 4 C px + 31 -0.733247 3 C px 49 0.491385 4 C px + + Vector 24 Occ=0.000000D+00 E= 9.195635D-01 Symmetry=a1 + MO Center= 4.0D-17, -2.0D-14, -2.6D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.708276 3 C pz 48 -1.464935 4 C s + 30 0.752680 3 C s 33 -0.615696 3 C pz + 6 0.493634 1 O s 20 0.493634 2 O s + 47 0.358953 4 C pz 34 -0.276669 3 C s + 5 -0.221005 1 O pz 19 -0.221005 2 O pz + + Vector 25 Occ=0.000000D+00 E= 9.377297D-01 Symmetry=a1 + MO Center= -9.3D-16, 2.2D-15, 9.9D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.528416 3 C pz 34 0.966254 3 C s + 44 -0.781853 4 C s 51 0.747247 4 C pz + 30 -0.678977 3 C s 33 -0.529790 3 C pz + 57 -0.469192 5 H s 59 -0.469192 6 H s + 48 0.370421 4 C s 6 0.247434 1 O s + + Vector 26 Occ=0.000000D+00 E= 9.394462D-01 Symmetry=b1 + MO Center= -6.4D-18, 1.5D-16, 7.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.247772 3 C px 49 -1.170028 4 C px + 45 0.827954 4 C px 31 -0.742314 3 C px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.11424468 + + moments of inertia (a.u.) + ------------------ + 306.073311632326 0.000000000000 0.000000000000 + 0.000000000000 158.669594631393 0.000000000000 + 0.000000000000 0.000000000000 147.403717000933 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 9.00 2.00 0.86 2.87 0.99 2.26 0.02 + 2 O 8 9.00 2.00 0.86 2.87 0.99 2.26 0.02 + 3 C 6 5.25 2.00 0.67 1.78 0.26 0.39 0.15 + 4 C 6 6.83 2.00 0.61 2.04 0.63 1.52 0.03 + 5 H 1 0.96 0.53 0.43 + 6 H 1 0.96 0.53 0.43 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -2.000000 0.000000 30.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.696002 0.000000 0.219242 + + 2 2 0 0 -20.958472 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -28.537299 0.000000 76.768879 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -28.040218 0.000000 92.349155 + + + Parallel integral file used 13 records with 0 large values + + Line search: + step= 1.00 grad=-2.6D-02 hess= 1.2D-02 energy= -226.758223 mode=downhill + new step= 1.13 predicted energy= -226.758423 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 1 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 o 8.0000 0.00000000 -1.11022024 -0.70460414 + 2 o 8.0000 0.00000000 1.11022024 -0.70460414 + 3 c 6.0000 0.00000000 0.00000000 -0.06077376 + 4 c 6.0000 0.00000000 0.00000000 1.33183786 + 5 h 1.0000 0.00000000 -0.92688011 1.88832195 + 6 h 1.0000 0.00000000 0.92688011 1.88832195 + + Atomic Mass + ----------- + + o 15.994910 + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 105.3443120004 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.2444592156 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 4 + + Symmetry unique atoms + + 1 3 4 5 + + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent excluded surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.09801205 -1.33150875 1.720 + 2 0.00000000 2.09801205 -1.33150875 1.720 + 3 0.00000000 0.00000000 -0.11484575 2.000 + 4 0.00000000 0.00000000 2.51680861 2.000 + 5 0.00000000 -1.75154943 3.56841106 1.300 + 6 0.00000000 1.75154943 3.56841106 1.300 + number of -cosmo- surface points = 2293 + molecular surface = 88.091 angstrom**2 + molecular volume = 68.297 angstrom**3 + G(cav/disp) = 1.300 kcal/mol + -lineq- algorithm = 0 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + GEPOL cavity + + + + ao basis = "ao basis" + functions = 60 + atoms = 6 + closed shells = 16 + open shells = 0 + charge = -2.00 + wavefunction = RHF + input vectors = ./cosmo_h2cco2_opt.movecs + output vectors = ./cosmo_h2cco2_opt.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + + Forming initial guess at 26.7s + + + Loading old vectors from job with title : + +GEPOL cavity + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + + Starting SCF solution at 26.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + Alternative 1 + -atmefc- energy = 12.538159649803 + -elcefc- energy = -13.375749321881 + -efcefc- energy = 0.420231988690 + -lambda- energy = 0.002853752842 + -solnrg- energy = -0.417357683388 + -allefc- energy = -0.837589672079 -0.840463977380 + -ecos - energy = 12.958391638493 + Alternative 2 + -atmefc- energy = 12.538159649803 + -elcefc- energy = -13.375749321881 + -solnrg- energy = -0.418794836039 + -allefc- energy = -0.837589672079 + -ecos - energy = 12.956954485842 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871348 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.513D+04 #integrals = 4.833D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -226.7583462899 4.64D-02 1.16D-02 27.4 + Alternative 1 + -atmefc- energy = 12.532953749438 + -elcefc- energy = -13.369682582122 + -efcefc- energy = 0.419796569001 + -lambda- energy = 0.002870696132 + -solnrg- energy = -0.416932263683 + -allefc- energy = -0.836728832683 -0.839593138001 + -ecos - energy = 12.952750318439 + Alternative 2 + -atmefc- energy = 12.532953749438 + -elcefc- energy = -13.369682582122 + -solnrg- energy = -0.418364416342 + -allefc- energy = -0.836728832683 + -ecos - energy = 12.951318165780 + 2 -226.7585456401 2.41D-03 1.66D-03 28.0 + Alternative 1 + -atmefc- energy = 12.531902525021 + -elcefc- energy = -13.368437698360 + -efcefc- energy = 0.419698649448 + -lambda- energy = 0.002873349829 + -solnrg- energy = -0.416836523890 + -allefc- energy = -0.836535173338 -0.839397298897 + -ecos - energy = 12.951601174470 + Alternative 2 + -atmefc- energy = 12.531902525021 + -elcefc- energy = -13.368437698360 + -solnrg- energy = -0.418267586669 + -allefc- energy = -0.836535173338 + -ecos - energy = 12.950170111691 + 3 -226.7585460024 5.37D-04 2.94D-04 28.6 + Alternative 1 + -atmefc- energy = 12.531662698909 + -elcefc- energy = -13.368154416891 + -efcefc- energy = 0.419676687798 + -lambda- energy = 0.002873983736 + -solnrg- energy = -0.416815030184 + -allefc- energy = -0.836491717982 -0.839353375597 + -ecos - energy = 12.951339386707 + Alternative 2 + -atmefc- energy = 12.531662698909 + -elcefc- energy = -13.368154416891 + -solnrg- energy = -0.418245858991 + -allefc- energy = -0.836491717982 + -ecos - energy = 12.949908557900 + 4 -226.7585458265 1.21D-04 6.61D-05 29.2 + Alternative 1 + -atmefc- energy = 12.531609546022 + -elcefc- energy = -13.368091615592 + -efcefc- energy = 0.419671811710 + -lambda- energy = 0.002874122922 + -solnrg- energy = -0.416810257861 + -allefc- energy = -0.836482069570 -0.839343623419 + -ecos - energy = 12.951281357731 + Alternative 2 + -atmefc- energy = 12.531609546022 + -elcefc- energy = -13.368091615592 + -solnrg- energy = -0.418241034785 + -allefc- energy = -0.836482069570 + -ecos - energy = 12.949850580807 + 5 -226.7585457775 2.74D-05 1.61D-05 29.8 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -226.7585457775 + (electrostatic) solvation energy = 226.7585457775 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -226.758545777538 + One-electron energy = -549.504120664682 + Two-electron energy = 204.451412305897 + Nuclear repulsion energy = 105.344312000440 + COSMO energy = 12.949850580807 + + Time for solution = 3.1s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Final eigenvalues + ----------------- + + 1 + 1 -20.4037 + 2 -20.4036 + 3 -11.2406 + 4 -11.0889 + 5 -1.2769 + 6 -1.1651 + 7 -0.8681 + 8 -0.6259 + 9 -0.5365 + 10 -0.5353 + 11 -0.4883 + 12 -0.4565 + 13 -0.3418 + 14 -0.3351 + 15 -0.3207 + 16 -0.2138 + 17 0.3356 + 18 0.3579 + 19 0.3795 + 20 0.5417 + 21 0.5472 + 22 0.6103 + 23 0.8506 + 24 0.9240 + 25 0.9375 + 26 0.9381 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 5 Occ=2.000000D+00 E=-1.276861D+00 Symmetry=a1 + MO Center= 3.2D-20, -1.1D-16, -5.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.295922 1 O s 20 0.295922 2 O s + 2 0.283844 1 O s 16 0.283844 2 O s + 30 0.240083 3 C s + + Vector 6 Occ=2.000000D+00 E=-1.165092D+00 Symmetry=b2 + MO Center= 4.4D-23, 3.1D-17, -5.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.365866 1 O s 20 -0.365866 2 O s + 2 0.326084 1 O s 16 -0.326084 2 O s + 32 -0.226094 3 C py 1 -0.153376 1 O s + 15 0.153376 2 O s + + Vector 7 Occ=2.000000D+00 E=-8.681008D-01 Symmetry=a1 + MO Center= -6.5D-19, 1.5D-17, 9.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.322707 4 C s 48 0.315350 4 C s + 33 0.222160 3 C pz 43 -0.179563 4 C s + 30 0.161447 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.258815D-01 Symmetry=a1 + MO Center= -1.7D-19, 2.6D-17, 2.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.269784 3 C s 47 -0.223573 4 C pz + 6 -0.209023 1 O s 20 -0.209023 2 O s + 4 0.200665 1 O py 18 -0.200665 2 O py + 48 -0.163259 4 C s 34 0.154323 3 C s + 8 0.153021 1 O py 22 -0.153021 2 O py + + Vector 9 Occ=2.000000D+00 E=-5.365496D-01 Symmetry=a1 + MO Center= -5.0D-19, -2.4D-17, 1.8D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.329974 3 C pz 4 -0.266257 1 O py + 18 0.266257 2 O py 47 -0.259317 4 C pz + 8 -0.196723 1 O py 22 0.196723 2 O py + 51 -0.154033 4 C pz + + Vector 10 Occ=2.000000D+00 E=-5.352914D-01 Symmetry=b2 + MO Center= 3.0D-22, -8.6D-17, 9.1D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.281996 3 C py 46 0.240399 4 C py + 5 -0.224646 1 O pz 19 0.224646 2 O pz + 9 -0.173231 1 O pz 23 0.173231 2 O pz + 4 -0.168890 1 O py 18 -0.168890 2 O py + 50 0.155710 4 C py + + Vector 11 Occ=2.000000D+00 E=-4.882758D-01 Symmetry=b1 + MO Center= -5.6D-17, -3.2D-16, -3.8D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.322766 1 O px 17 0.322766 2 O px + 31 0.290571 3 C px 7 0.244349 1 O px + 21 0.244349 2 O px 35 0.174016 3 C px + + Vector 12 Occ=2.000000D+00 E=-4.564543D-01 Symmetry=b2 + MO Center= 5.1D-33, 7.4D-17, 7.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.309900 4 C py 58 -0.244657 5 H s + 60 0.244657 6 H s 32 -0.220301 3 C py + 4 0.207557 1 O py 18 0.207557 2 O py + 57 -0.199717 5 H s 59 0.199717 6 H s + 8 0.164661 1 O py 22 0.164661 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.417523D-01 Symmetry=a1 + MO Center= 2.9D-18, 2.4D-17, -3.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.385818 1 O pz 19 0.385818 2 O pz + 9 0.339344 1 O pz 23 0.339344 2 O pz + 48 -0.277412 4 C s 47 0.229348 4 C pz + 33 -0.197209 3 C pz + + Vector 14 Occ=2.000000D+00 E=-3.351121D-01 Symmetry=a2 + MO Center= 2.9D-21, 4.8D-16, -6.9D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428502 1 O px 17 -0.428502 2 O px + 7 0.392045 1 O px 21 -0.392045 2 O px + + Vector 15 Occ=2.000000D+00 E=-3.207012D-01 Symmetry=b2 + MO Center= 1.8D-23, -1.8D-16, -5.8D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.316663 1 O pz 19 0.316663 2 O pz + 4 0.314160 1 O py 18 0.314160 2 O py + 8 0.285060 1 O py 22 0.285060 2 O py + 9 -0.261273 1 O pz 23 0.261273 2 O pz + + Vector 16 Occ=2.000000D+00 E=-2.137931D-01 Symmetry=b1 + MO Center= 1.0D-15, -2.5D-16, 9.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.552895 4 C px 45 0.441334 4 C px + 3 -0.192620 1 O px 7 -0.191771 1 O px + 17 -0.192620 2 O px 21 -0.191771 2 O px + + Vector 17 Occ=0.000000D+00 E= 3.356130D-01 Symmetry=a1 + MO Center= 5.1D-17, -2.2D-16, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.952338 4 C s 58 -1.561913 5 H s + 60 -1.561913 6 H s 51 0.962875 4 C pz + 37 0.253059 3 C pz 47 0.193449 4 C pz + 6 0.172236 1 O s 20 0.172236 2 O s + + Vector 18 Occ=0.000000D+00 E= 3.578801D-01 Symmetry=b1 + MO Center= -2.9D-18, -2.4D-16, 1.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.923830 3 C px 49 -0.605992 4 C px + 31 0.496715 3 C px 7 -0.408928 1 O px + 21 -0.408928 2 O px 3 -0.232810 1 O px + 17 -0.232810 2 O px 45 -0.164050 4 C px + + Vector 19 Occ=0.000000D+00 E= 3.794816D-01 Symmetry=b2 + MO Center= -6.4D-23, -7.6D-16, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.922701 4 C py 58 1.918396 5 H s + 60 -1.918396 6 H s 36 -0.575386 3 C py + 46 0.328319 4 C py 6 -0.228837 1 O s + 20 0.228837 2 O s + + Vector 20 Occ=0.000000D+00 E= 5.417072D-01 Symmetry=a1 + MO Center= 1.8D-20, 3.7D-16, 1.0D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.624258 3 C s 51 2.421437 4 C pz + 48 -2.148852 4 C s 37 0.949379 3 C pz + 6 -0.869709 1 O s 20 -0.869709 2 O s + 8 -0.499501 1 O py 22 0.499501 2 O py + 9 -0.352530 1 O pz 23 -0.352530 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.471630D-01 Symmetry=a1 + MO Center= 1.3D-17, -6.8D-16, -8.8D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.040962 3 C pz 48 -2.567155 4 C s + 51 1.771714 4 C pz 6 1.374834 1 O s + 20 1.374834 2 O s 8 0.851560 1 O py + 22 -0.851560 2 O py 33 0.276878 3 C pz + 34 -0.274963 3 C s 30 0.240252 3 C s + + Vector 22 Occ=0.000000D+00 E= 6.103103D-01 Symmetry=b2 + MO Center= 6.4D-22, -1.6D-15, 2.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.355860 3 C py 6 1.911086 1 O s + 20 -1.911086 2 O s 50 -1.384643 4 C py + 58 -0.816410 5 H s 60 0.816410 6 H s + 9 0.719397 1 O pz 23 -0.719397 2 O pz + 8 0.553570 1 O py 22 0.553570 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.505890D-01 Symmetry=b1 + MO Center= -2.9D-19, -1.2D-17, 5.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.911929 3 C px 31 -0.750211 3 C px + 45 -0.725773 4 C px 49 0.464845 4 C px + + Vector 24 Occ=0.000000D+00 E= 9.240423D-01 Symmetry=a1 + MO Center= 4.2D-17, -2.2D-14, -3.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.752593 3 C pz 48 -1.447278 4 C s + 30 0.703496 3 C s 33 -0.640442 3 C pz + 6 0.474424 1 O s 20 0.474424 2 O s + 47 0.363195 4 C pz 5 -0.225347 1 O pz + 19 -0.225347 2 O pz 57 0.202022 5 H s + + Vector 25 Occ=0.000000D+00 E= 9.374907D-01 Symmetry=a1 + MO Center= -9.8D-16, 2.3D-15, 1.1D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.398290 3 C pz 34 0.970746 3 C s + 51 0.784247 4 C pz 44 -0.754132 4 C s + 30 -0.688624 3 C s 33 -0.530278 3 C pz + 57 -0.486280 5 H s 59 -0.486280 6 H s + 48 0.455939 4 C s 6 0.203045 1 O s + + Vector 26 Occ=0.000000D+00 E= 9.380576D-01 Symmetry=b1 + MO Center= 4.3D-18, -8.0D-18, 8.0D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.224531 3 C px 49 -1.177687 4 C px + 45 0.844954 4 C px 31 -0.722213 3 C px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.11341177 + + moments of inertia (a.u.) + ------------------ + 304.797747128081 0.000000000000 0.000000000000 + 0.000000000000 157.805746575514 0.000000000000 + 0.000000000000 0.000000000000 146.992000552566 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.99 2.00 0.86 2.87 0.99 2.25 0.02 + 2 O 8 8.99 2.00 0.86 2.87 0.99 2.25 0.02 + 3 C 6 5.25 2.00 0.67 1.79 0.25 0.39 0.15 + 4 C 6 6.84 2.00 0.61 2.04 0.63 1.53 0.03 + 5 H 1 0.96 0.53 0.44 + 6 H 1 0.96 0.53 0.44 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -2.000000 0.000000 30.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 0.611927 0.000000 0.244459 + + 2 2 0 0 -20.973990 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -28.476173 0.000000 76.562324 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -28.111682 0.000000 91.918855 + + + Parallel integral file used 12 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + GEPOL cavity + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 o 0.000000 -2.098012 -1.331509 0.000000 0.004069 0.004325 + 2 o 0.000000 2.098012 -1.331509 0.000000 -0.004069 0.004325 + 3 c 0.000000 0.000000 -0.114846 0.000000 0.000000 0.007664 + 4 c 0.000000 0.000000 2.516809 0.000000 0.000000 -0.013681 + 5 h 0.000000 -1.751549 3.568411 0.000000 -0.000018 -0.001317 + 6 h 0.000000 1.751549 3.568411 0.000000 0.000018 -0.001317 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.12 | 0.18 | + ---------------------------------------- + | WALL | 0.12 | 0.18 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -226.75854578 -1.5D-02 0.01631 0.00473 0.04419 0.14583 30.1 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.28340 -0.00569 + 2 Stretch 2 3 1.28340 -0.00569 + 3 Stretch 3 4 1.39261 -0.01631 + 4 Stretch 4 5 1.08110 -0.00066 + 5 Stretch 4 6 1.08110 -0.00066 + 6 Bend 1 3 2 119.78005 0.00145 + 7 Bend 1 3 4 120.10997 -0.00073 + 8 Bend 2 3 4 120.10997 -0.00073 + 9 Bend 3 4 5 120.97994 -0.00041 + 10 Bend 3 4 6 120.97994 -0.00041 + 11 Bend 5 4 6 118.04013 0.00082 + 12 Torsion 1 3 4 5 0.00000 0.00000 + 13 Torsion 1 3 4 6 180.00000 0.00000 + 14 Torsion 2 3 4 5 180.00000 0.00000 + 15 Torsion 2 3 4 6 0.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent excluded surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.10161547 -1.35978696 1.720 + 2 0.00000000 2.10161547 -1.35978696 1.720 + 3 0.00000000 0.00000000 -0.13043991 2.000 + 4 0.00000000 0.00000000 2.53485773 2.000 + 5 0.00000000 -1.74884166 3.59546179 1.300 + 6 0.00000000 1.74884166 3.59546179 1.300 + number of -cosmo- surface points = 2299 + molecular surface = 88.262 angstrom**2 + molecular volume = 68.534 angstrom**3 + G(cav/disp) = 1.301 kcal/mol + -lineq- algorithm = 0 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + GEPOL cavity + + + + ao basis = "ao basis" + functions = 60 + atoms = 6 + closed shells = 16 + open shells = 0 + charge = -2.00 + wavefunction = RHF + input vectors = ./cosmo_h2cco2_opt.movecs + output vectors = ./cosmo_h2cco2_opt.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + + Forming initial guess at 30.1s + + + Loading old vectors from job with title : + +GEPOL cavity + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + + Starting SCF solution at 30.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + Alternative 1 + -atmefc- energy = 12.510819557428 + -elcefc- energy = -13.346001167224 + -efcefc- energy = 0.419047193640 + -lambda- energy = 0.002884128164 + -solnrg- energy = -0.416134416156 + -allefc- energy = -0.835181609796 -0.838094387280 + -ecos - energy = 12.929866751068 + Alternative 2 + -atmefc- energy = 12.510819557428 + -elcefc- energy = -13.346001167224 + -solnrg- energy = -0.417590804898 + -allefc- energy = -0.835181609796 + -ecos - energy = 12.928410362326 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871348 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.512D+04 #integrals = 4.824D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -226.7586756755 3.79D-02 9.87D-03 30.9 + Alternative 1 + -atmefc- energy = 12.512001065161 + -elcefc- energy = -13.347232660880 + -efcefc- energy = 0.419071626209 + -lambda- energy = 0.002883631383 + -solnrg- energy = -0.416159969511 + -allefc- energy = -0.835231595720 -0.838143252418 + -ecos - energy = 12.931072691369 + Alternative 2 + -atmefc- energy = 12.512001065161 + -elcefc- energy = -13.347232660880 + -solnrg- energy = -0.417615797860 + -allefc- energy = -0.835231595720 + -ecos - energy = 12.929616863020 + 2 -226.7587974544 1.13D-03 5.14D-04 31.5 + Alternative 1 + -atmefc- energy = 12.511876928475 + -elcefc- energy = -13.347076458860 + -efcefc- energy = 0.419055350582 + -lambda- energy = 0.002883765919 + -solnrg- energy = -0.416144179803 + -allefc- energy = -0.835199530385 -0.838110701163 + -ecos - energy = 12.930932279057 + Alternative 2 + -atmefc- energy = 12.511876928475 + -elcefc- energy = -13.347076458860 + -solnrg- energy = -0.417599765192 + -allefc- energy = -0.835199530385 + -ecos - energy = 12.929476693668 + 3 -226.7587974141 1.43D-04 7.74D-05 32.0 + Alternative 1 + -atmefc- energy = 12.511832585604 + -elcefc- energy = -13.347022956565 + -efcefc- energy = 0.419050716269 + -lambda- energy = 0.002883858923 + -solnrg- energy = -0.416139654693 + -allefc- energy = -0.835190370961 -0.838101432538 + -ecos - energy = 12.930883301873 + Alternative 2 + -atmefc- energy = 12.511832585604 + -elcefc- energy = -13.347022956565 + -solnrg- energy = -0.417595185481 + -allefc- energy = -0.835190370961 + -ecos - energy = 12.929427771084 + 4 -226.7587973633 3.09D-05 1.84D-05 32.6 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -226.7587973633 + (electrostatic) solvation energy = 226.7587973633 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -226.758797363253 + One-electron energy = -548.148985363238 + Two-electron energy = 203.767264224986 + Nuclear repulsion energy = 104.693496003915 + COSMO energy = 12.929427771084 + + Time for solution = 2.5s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Final eigenvalues + ----------------- + + 1 + 1 -20.4059 + 2 -20.4058 + 3 -11.2458 + 4 -11.0924 + 5 -1.2750 + 6 -1.1640 + 7 -0.8645 + 8 -0.6271 + 9 -0.5360 + 10 -0.5336 + 11 -0.4867 + 12 -0.4569 + 13 -0.3425 + 14 -0.3355 + 15 -0.3218 + 16 -0.2139 + 17 0.3344 + 18 0.3524 + 19 0.3793 + 20 0.5373 + 21 0.5486 + 22 0.6066 + 23 0.8517 + 24 0.9209 + 25 0.9351 + 26 0.9366 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 5 Occ=2.000000D+00 E=-1.274997D+00 Symmetry=a1 + MO Center= 5.9D-20, -9.1D-18, -5.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.297516 1 O s 20 0.297516 2 O s + 2 0.284643 1 O s 16 0.284643 2 O s + 30 0.238676 3 C s + + Vector 6 Occ=2.000000D+00 E=-1.163989D+00 Symmetry=b2 + MO Center= 1.1D-32, 2.6D-17, -5.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.367178 1 O s 20 -0.367178 2 O s + 2 0.326633 1 O s 16 -0.326633 2 O s + 32 -0.223782 3 C py 1 -0.153509 1 O s + 15 0.153509 2 O s + + Vector 7 Occ=2.000000D+00 E=-8.645364D-01 Symmetry=a1 + MO Center= -1.4D-18, 2.2D-17, 9.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323108 4 C s 48 0.317602 4 C s + 33 0.216451 3 C pz 43 -0.179395 4 C s + 30 0.161071 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.271351D-01 Symmetry=a1 + MO Center= 7.1D-20, -1.4D-16, 2.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.272258 3 C s 47 -0.220737 4 C pz + 6 -0.210641 1 O s 20 -0.210641 2 O s + 4 0.200329 1 O py 18 -0.200329 2 O py + 48 -0.161554 4 C s 34 0.158354 3 C s + 8 0.152413 1 O py 22 -0.152413 2 O py + + Vector 9 Occ=2.000000D+00 E=-5.359520D-01 Symmetry=a1 + MO Center= -6.0D-19, -1.5D-16, 1.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.330421 3 C pz 4 -0.266234 1 O py + 18 0.266234 2 O py 47 -0.257926 4 C pz + 8 -0.196961 1 O py 22 0.196961 2 O py + 51 -0.152589 4 C pz + + Vector 10 Occ=2.000000D+00 E=-5.336000D-01 Symmetry=b2 + MO Center= -3.1D-22, -6.6D-17, 7.5D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.284263 3 C py 46 0.237945 4 C py + 5 -0.225907 1 O pz 19 0.225907 2 O pz + 9 -0.174216 1 O pz 23 0.174216 2 O pz + 4 -0.169682 1 O py 18 -0.169682 2 O py + 50 0.154097 4 C py + + Vector 11 Occ=2.000000D+00 E=-4.866901D-01 Symmetry=b1 + MO Center= -5.8D-17, -3.1D-16, -4.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.324118 1 O px 17 0.324118 2 O px + 31 0.289098 3 C px 7 0.245918 1 O px + 21 0.245918 2 O px 35 0.175342 3 C px + + Vector 12 Occ=2.000000D+00 E=-4.568749D-01 Symmetry=b2 + MO Center= 3.4D-23, -4.3D-17, 8.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.312310 4 C py 58 -0.244445 5 H s + 60 0.244445 6 H s 32 -0.218392 3 C py + 4 0.203394 1 O py 18 0.203394 2 O py + 57 -0.200644 5 H s 59 0.200644 6 H s + 8 0.161231 1 O py 22 0.161231 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.424526D-01 Symmetry=a1 + MO Center= 3.2D-18, -5.7D-17, -3.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.384584 1 O pz 19 0.384584 2 O pz + 9 0.338934 1 O pz 23 0.338934 2 O pz + 48 -0.270869 4 C s 47 0.230336 4 C pz + 33 -0.197203 3 C pz + + Vector 14 Occ=2.000000D+00 E=-3.354731D-01 Symmetry=a2 + MO Center= 2.7D-21, 3.7D-16, -7.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428565 1 O px 17 -0.428565 2 O px + 7 0.392017 1 O px 21 -0.392017 2 O px + + Vector 15 Occ=2.000000D+00 E=-3.218168D-01 Symmetry=b2 + MO Center= 2.0D-23, 6.5D-17, -6.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.317016 1 O py 18 0.317016 2 O py + 5 -0.314608 1 O pz 19 0.314608 2 O pz + 8 0.287090 1 O py 22 0.287090 2 O py + 9 -0.259111 1 O pz 23 0.259111 2 O pz + + Vector 16 Occ=2.000000D+00 E=-2.138964D-01 Symmetry=b1 + MO Center= 1.0D-15, -2.0D-16, 9.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.554607 4 C px 45 0.441852 4 C px + 3 -0.189283 1 O px 7 -0.188824 1 O px + 17 -0.189283 2 O px 21 -0.188824 2 O px + + Vector 17 Occ=0.000000D+00 E= 3.343839D-01 Symmetry=a1 + MO Center= 5.2D-17, -1.1D-17, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.966426 4 C s 58 -1.560131 5 H s + 60 -1.560131 6 H s 51 0.954491 4 C pz + 37 0.240379 3 C pz 47 0.190112 4 C pz + 6 0.166379 1 O s 20 0.166379 2 O s + + Vector 18 Occ=0.000000D+00 E= 3.523841D-01 Symmetry=b1 + MO Center= -6.4D-18, -1.8D-16, 1.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.909359 3 C px 49 -0.588241 4 C px + 31 0.497022 3 C px 7 -0.405314 1 O px + 21 -0.405314 2 O px 3 -0.233493 1 O px + 17 -0.233493 2 O px 45 -0.167147 4 C px + + Vector 19 Occ=0.000000D+00 E= 3.792863D-01 Symmetry=b2 + MO Center= -6.9D-23, -5.9D-16, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.898723 5 H s 60 -1.898723 6 H s + 50 1.887995 4 C py 36 -0.534605 3 C py + 46 0.328245 4 C py 6 -0.210189 1 O s + 20 0.210189 2 O s + + Vector 20 Occ=0.000000D+00 E= 5.373295D-01 Symmetry=a1 + MO Center= -2.5D-18, 7.5D-17, 9.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.464260 3 C s 51 2.297648 4 C pz + 48 -1.929309 4 C s 6 -0.893520 1 O s + 20 -0.893520 2 O s 37 0.805385 3 C pz + 8 -0.518005 1 O py 22 0.518005 2 O py + 9 -0.350371 1 O pz 23 -0.350371 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.485585D-01 Symmetry=a1 + MO Center= 1.4D-17, 3.6D-16, -3.5D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.044762 3 C pz 48 -2.536116 4 C s + 51 1.829119 4 C pz 6 1.342601 1 O s + 20 1.342601 2 O s 8 0.837252 1 O py + 22 -0.837252 2 O py 33 0.285884 3 C pz + 30 0.244128 3 C s 34 -0.200080 3 C s + + Vector 22 Occ=0.000000D+00 E= 6.065794D-01 Symmetry=b2 + MO Center= -1.3D-22, 2.3D-15, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.256882 3 C py 6 1.852280 1 O s + 20 -1.852280 2 O s 50 -1.334245 4 C py + 58 -0.817423 5 H s 60 0.817423 6 H s + 9 0.710481 1 O pz 23 -0.710481 2 O pz + 8 0.542213 1 O py 22 0.542213 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.516969D-01 Symmetry=b1 + MO Center= -5.6D-19, 7.3D-18, 5.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.910677 3 C px 31 -0.758969 3 C px + 45 -0.723228 4 C px 49 0.463067 4 C px + + Vector 24 Occ=0.000000D+00 E= 9.208791D-01 Symmetry=a1 + MO Center= -6.7D-17, -1.8D-14, 7.5D-03, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -1.379611 4 C s 37 1.343084 3 C pz + 30 0.854262 3 C s 34 -0.570392 3 C s + 33 -0.503499 3 C pz 6 0.447575 1 O s + 20 0.447575 2 O s 51 -0.406474 4 C pz + 47 0.392351 4 C pz 57 0.299399 5 H s + + Vector 25 Occ=0.000000D+00 E= 9.351452D-01 Symmetry=a1 + MO Center= -8.4D-16, 3.0D-15, 8.1D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.653644 3 C pz 34 0.853024 3 C s + 51 0.798167 4 C pz 33 -0.705747 3 C pz + 44 -0.667874 4 C s 30 -0.451314 3 C s + 57 -0.442830 5 H s 59 -0.442830 6 H s + 6 0.284368 1 O s 20 0.284368 2 O s + + Vector 26 Occ=0.000000D+00 E= 9.365840D-01 Symmetry=b1 + MO Center= 5.4D-18, -4.6D-18, 8.1D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.212352 3 C px 49 -1.173715 4 C px + 45 0.848451 4 C px 31 -0.716231 3 C px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.12755924 + + moments of inertia (a.u.) + ------------------ + 309.030229859935 0.000000000000 0.000000000000 + 0.000000000000 161.573231262028 0.000000000000 + 0.000000000000 0.000000000000 147.456998597907 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 3 C 6 5.25 2.00 0.67 1.77 0.26 0.39 0.15 + 4 C 6 6.84 2.00 0.61 2.03 0.64 1.54 0.03 + 5 H 1 0.96 0.53 0.44 + 6 H 1 0.96 0.53 0.44 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -2.000000 0.000000 30.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.632840 0.000000 -0.139161 + + 2 2 0 0 -21.028967 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -28.497219 0.000000 76.785496 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -28.283345 0.000000 94.094130 + + + Parallel integral file used 13 records with 0 large values + + Line search: + step= 1.00 grad=-7.1D-04 hess= 4.6D-04 energy= -226.758797 mode=downhill + new step= 0.77 predicted energy= -226.758821 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 o 8.0000 0.00000000 -1.11169791 -0.71617504 + 2 o 8.0000 0.00000000 1.11169791 -0.71617504 + 3 c 6.0000 0.00000000 0.00000000 -0.06715606 + 4 c 6.0000 0.00000000 0.00000000 1.33922332 + 5 h 1.0000 0.00000000 -0.92577412 1.89939127 + 6 h 1.0000 0.00000000 0.92577412 1.89939127 + + Atomic Mass + ----------- + + o 15.994910 + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 104.8400370655 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -0.0521839777 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 4 + + Symmetry unique atoms + + 1 3 4 5 + + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent excluded surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.10080444 -1.35337459 1.720 + 2 0.00000000 2.10080444 -1.35337459 1.720 + 3 0.00000000 0.00000000 -0.12690655 2.000 + 4 0.00000000 0.00000000 2.53076512 2.000 + 5 0.00000000 -1.74945942 3.58932904 1.300 + 6 0.00000000 1.74945942 3.58932904 1.300 + number of -cosmo- surface points = 2301 + molecular surface = 88.339 angstrom**2 + molecular volume = 68.560 angstrom**3 + G(cav/disp) = 1.302 kcal/mol + -lineq- algorithm = 0 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + GEPOL cavity + + + + ao basis = "ao basis" + functions = 60 + atoms = 6 + closed shells = 16 + open shells = 0 + charge = -2.00 + wavefunction = RHF + input vectors = ./cosmo_h2cco2_opt.movecs + output vectors = ./cosmo_h2cco2_opt.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + + Forming initial guess at 32.7s + + + Loading old vectors from job with title : + +GEPOL cavity + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + + Starting SCF solution at 32.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + Alternative 1 + -atmefc- energy = 12.515478738041 + -elcefc- energy = -13.350890359410 + -efcefc- energy = 0.419165368845 + -lambda- energy = 0.002880940819 + -solnrg- energy = -0.416246252524 + -allefc- energy = -0.835411621369 -0.838330737690 + -ecos - energy = 12.934644106886 + Alternative 2 + -atmefc- energy = 12.515478738041 + -elcefc- energy = -13.350890359410 + -solnrg- energy = -0.417705810684 + -allefc- energy = -0.835411621369 + -ecos - energy = 12.933184548726 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871348 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.512D+04 #integrals = 4.826D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -226.7587930278 8.52D-03 2.43D-03 33.4 + Alternative 1 + -atmefc- energy = 12.515191322347 + -elcefc- energy = -13.350589366423 + -efcefc- energy = 0.419158696146 + -lambda- energy = 0.002881175967 + -solnrg- energy = -0.416239347930 + -allefc- energy = -0.835398044076 -0.838317392291 + -ecos - energy = 12.934350018493 + Alternative 2 + -atmefc- energy = 12.515191322347 + -elcefc- energy = -13.350589366423 + -solnrg- energy = -0.417699022038 + -allefc- energy = -0.835398044076 + -ecos - energy = 12.932890344385 + 2 -226.7587993617 1.86D-04 6.34D-05 33.9 + Alternative 1 + -atmefc- energy = 12.515185188917 + -elcefc- energy = -13.350585942681 + -efcefc- energy = 0.419160080843 + -lambda- energy = 0.002881227128 + -solnrg- energy = -0.416240672921 + -allefc- energy = -0.835400753764 -0.838320161687 + -ecos - energy = 12.934345269760 + Alternative 2 + -atmefc- energy = 12.515185188917 + -elcefc- energy = -13.350585942681 + -solnrg- energy = -0.417700376882 + -allefc- energy = -0.835400753764 + -ecos - energy = 12.932885565799 + 3 -226.7587993959 2.43D-05 1.28D-05 34.5 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -226.7587993959 + (electrostatic) solvation energy = 226.7587993959 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -226.758799395930 + One-electron energy = -548.452758259379 + Two-electron energy = 203.921036232139 + Nuclear repulsion energy = 104.840037065512 + COSMO energy = 12.932885565799 + + Time for solution = 1.9s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Final eigenvalues + ----------------- + + 1 + 1 -20.4053 + 2 -20.4053 + 3 -11.2446 + 4 -11.0916 + 5 -1.2754 + 6 -1.1642 + 7 -0.8653 + 8 -0.6268 + 9 -0.5361 + 10 -0.5340 + 11 -0.4870 + 12 -0.4568 + 13 -0.3423 + 14 -0.3354 + 15 -0.3215 + 16 -0.2138 + 17 0.3347 + 18 0.3536 + 19 0.3794 + 20 0.5384 + 21 0.5482 + 22 0.6075 + 23 0.8515 + 24 0.9217 + 25 0.9357 + 26 0.9369 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 5 Occ=2.000000D+00 E=-1.275392D+00 Symmetry=a1 + MO Center= -1.6D-20, -3.7D-17, -5.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.297147 1 O s 20 0.297147 2 O s + 2 0.284468 1 O s 16 0.284468 2 O s + 30 0.238994 3 C s + + Vector 6 Occ=2.000000D+00 E=-1.164212D+00 Symmetry=b2 + MO Center= 2.3D-24, -5.7D-17, -5.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.366893 1 O s 20 -0.366893 2 O s + 2 0.326511 1 O s 16 -0.326511 2 O s + 32 -0.224303 3 C py 1 -0.153480 1 O s + 15 0.153480 2 O s + + Vector 7 Occ=2.000000D+00 E=-8.653015D-01 Symmetry=a1 + MO Center= -1.2D-18, 1.5D-17, 9.2D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323027 4 C s 48 0.317069 4 C s + 33 0.217737 3 C pz 43 -0.179429 4 C s + 30 0.161178 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.268299D-01 Symmetry=a1 + MO Center= -1.7D-20, -1.0D-16, 2.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.271699 3 C s 47 -0.221368 4 C pz + 6 -0.210283 1 O s 20 -0.210283 2 O s + 4 0.200413 1 O py 18 -0.200413 2 O py + 48 -0.161924 4 C s 34 0.157421 3 C s + 8 0.152556 1 O py 22 -0.152556 2 O py + + Vector 9 Occ=2.000000D+00 E=-5.360674D-01 Symmetry=a1 + MO Center= 1.8D-20, -3.7D-17, 1.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.330330 3 C pz 4 -0.266230 1 O py + 18 0.266230 2 O py 47 -0.258259 4 C pz + 8 -0.196899 1 O py 22 0.196899 2 O py + 51 -0.152922 4 C pz + + Vector 10 Occ=2.000000D+00 E=-5.339522D-01 Symmetry=b2 + MO Center= -2.4D-22, 1.6D-17, 7.9D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.283776 3 C py 46 0.238474 4 C py + 5 -0.225632 1 O pz 19 0.225632 2 O pz + 9 -0.174008 1 O pz 23 0.174008 2 O pz + 4 -0.169529 1 O py 18 -0.169529 2 O py + 50 0.154437 4 C py + + Vector 11 Occ=2.000000D+00 E=-4.870233D-01 Symmetry=b1 + MO Center= -5.7D-17, -3.2D-16, -3.9D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.323816 1 O px 17 0.323816 2 O px + 31 0.289425 3 C px 7 0.245570 1 O px + 21 0.245570 2 O px 35 0.175057 3 C px + + Vector 12 Occ=2.000000D+00 E=-4.567564D-01 Symmetry=b2 + MO Center= 2.6D-23, -1.2D-16, 8.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.311787 4 C py 58 -0.244537 5 H s + 60 0.244537 6 H s 32 -0.218797 3 C py + 4 0.204316 1 O py 18 0.204316 2 O py + 57 -0.200451 5 H s 59 0.200451 6 H s + 8 0.161990 1 O py 22 0.161990 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.422709D-01 Symmetry=a1 + MO Center= 3.2D-18, 1.1D-17, -3.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.384869 1 O pz 19 0.384869 2 O pz + 9 0.339023 1 O pz 23 0.339023 2 O pz + 48 -0.272331 4 C s 47 0.230112 4 C pz + 33 -0.197192 3 C pz + + Vector 14 Occ=2.000000D+00 E=-3.353693D-01 Symmetry=a2 + MO Center= 2.8D-21, 5.2D-16, -7.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428548 1 O px 17 -0.428548 2 O px + 7 0.392026 1 O px 21 -0.392026 2 O px + + Vector 15 Occ=2.000000D+00 E=-3.215423D-01 Symmetry=b2 + MO Center= 4.4D-23, 3.2D-17, -5.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.316377 1 O py 5 -0.315078 1 O pz + 18 0.316377 2 O py 19 0.315078 2 O pz + 8 0.286631 1 O py 22 0.286631 2 O py + 9 -0.259601 1 O pz 23 0.259601 2 O pz + + Vector 16 Occ=2.000000D+00 E=-2.138445D-01 Symmetry=b1 + MO Center= -4.5D-18, -1.7D-16, 9.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.554248 4 C px 45 0.441739 4 C px + 3 -0.190018 1 O px 7 -0.189470 1 O px + 17 -0.190018 2 O px 21 -0.189470 2 O px + + Vector 17 Occ=0.000000D+00 E= 3.346806D-01 Symmetry=a1 + MO Center= 2.6D-18, 4.0D-16, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.963346 4 C s 58 -1.560562 5 H s + 60 -1.560562 6 H s 51 0.956393 4 C pz + 37 0.243243 3 C pz 47 0.190897 4 C pz + 6 0.167686 1 O s 20 0.167686 2 O s + + Vector 18 Occ=0.000000D+00 E= 3.536459D-01 Symmetry=b1 + MO Center= -2.7D-18, -1.2D-16, 1.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.912618 3 C px 49 -0.592200 4 C px + 31 0.496940 3 C px 7 -0.406143 1 O px + 21 -0.406143 2 O px 3 -0.233351 1 O px + 17 -0.233351 2 O px 45 -0.166450 4 C px + + Vector 19 Occ=0.000000D+00 E= 3.793528D-01 Symmetry=b2 + MO Center= -6.8D-23, -2.0D-16, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.895875 4 C py 58 1.903231 5 H s + 60 -1.903231 6 H s 36 -0.543984 3 C py + 46 0.328281 4 C py 6 -0.214509 1 O s + 20 0.214509 2 O s + + Vector 20 Occ=0.000000D+00 E= 5.383805D-01 Symmetry=a1 + MO Center= -1.4D-18, 5.8D-17, 9.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.501521 3 C s 51 2.315591 4 C pz + 48 -1.963956 4 C s 6 -0.895906 1 O s + 20 -0.895906 2 O s 37 0.820677 3 C pz + 8 -0.518624 1 O py 22 0.518624 2 O py + 9 -0.350367 1 O pz 23 -0.350367 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.482459D-01 Symmetry=a1 + MO Center= -1.1D-17, -3.2D-16, -3.7D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.049359 3 C pz 48 -2.555200 4 C s + 51 1.829864 4 C pz 6 1.344931 1 O s + 20 1.344931 2 O s 8 0.837631 1 O py + 22 -0.837631 2 O py 33 0.284389 3 C pz + 30 0.243082 3 C s 44 0.194304 4 C s + + Vector 22 Occ=0.000000D+00 E= 6.074849D-01 Symmetry=b2 + MO Center= 6.1D-22, -6.0D-16, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.279025 3 C py 6 1.865455 1 O s + 20 -1.865455 2 O s 50 -1.345477 4 C py + 58 -0.817138 5 H s 60 0.817138 6 H s + 9 0.712539 1 O pz 23 -0.712539 2 O pz + 8 0.544794 1 O py 22 0.544794 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.514880D-01 Symmetry=b1 + MO Center= -1.6D-20, -2.5D-18, 5.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.910997 3 C px 31 -0.757064 3 C px + 45 -0.723761 4 C px 49 0.463419 4 C px + + Vector 24 Occ=0.000000D+00 E= 9.217178D-01 Symmetry=a1 + MO Center= 3.8D-17, -1.9D-14, -7.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.432317 3 C pz 48 -1.399563 4 C s + 30 0.827813 3 C s 33 -0.535647 3 C pz + 34 -0.487140 3 C s 6 0.453894 1 O s + 20 0.453894 2 O s 47 0.385373 4 C pz + 51 -0.352990 4 C pz 57 0.279981 5 H s + + Vector 25 Occ=0.000000D+00 E= 9.356812D-01 Symmetry=a1 + MO Center= 6.2D-17, 2.7D-15, 8.8D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.612537 3 C pz 34 0.888515 3 C s + 51 0.798345 4 C pz 44 -0.691205 4 C s + 33 -0.670831 3 C pz 30 -0.506432 3 C s + 57 -0.453574 5 H s 59 -0.453574 6 H s + 6 0.268594 1 O s 20 0.268594 2 O s + + Vector 26 Occ=0.000000D+00 E= 9.369202D-01 Symmetry=b1 + MO Center= 5.1D-18, -8.8D-18, 8.1D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.215046 3 C px 49 -1.174638 4 C px + 45 0.847707 4 C px 31 -0.717539 3 C px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.12435165 + + moments of inertia (a.u.) + ------------------ + 308.067367385352 0.000000000000 0.000000000000 + 0.000000000000 160.715043211288 0.000000000000 + 0.000000000000 0.000000000000 147.352324174064 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 3 C 6 5.25 2.00 0.67 1.78 0.26 0.39 0.15 + 4 C 6 6.84 2.00 0.61 2.03 0.63 1.54 0.03 + 5 H 1 0.96 0.53 0.44 + 6 H 1 0.96 0.53 0.44 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -2.000000 0.000000 30.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 0.627882 0.000000 -0.052184 + + 2 2 0 0 -21.016724 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -28.492459 0.000000 76.735285 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -28.245841 0.000000 93.597795 + + + Parallel integral file used 12 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + GEPOL cavity + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 o 0.000000 -2.100804 -1.353375 0.000000 -0.000734 -0.000871 + 2 o 0.000000 2.100804 -1.353375 0.000000 0.000734 -0.000871 + 3 c 0.000000 0.000000 -0.126907 0.000000 0.000000 0.003374 + 4 c 0.000000 0.000000 2.530765 0.000000 0.000000 -0.001502 + 5 h 0.000000 -1.749459 3.589329 0.000000 -0.000178 -0.000065 + 6 h 0.000000 1.749459 3.589329 0.000000 0.000178 -0.000065 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.12 | 0.17 | + ---------------------------------------- + | WALL | 0.12 | 0.17 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -226.75879940 -2.5D-04 0.00163 0.00059 0.01105 0.02188 34.9 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.28728 0.00107 + 2 Stretch 2 3 1.28728 0.00107 + 3 Stretch 3 4 1.40638 -0.00163 + 4 Stretch 4 5 1.08206 0.00012 + 5 Stretch 4 6 1.08206 0.00012 + 6 Bend 1 3 2 119.44649 -0.00033 + 7 Bend 1 3 4 120.27676 0.00016 + 8 Bend 2 3 4 120.27676 0.00016 + 9 Bend 3 4 5 121.17732 -0.00005 + 10 Bend 3 4 6 121.17732 -0.00005 + 11 Bend 5 4 6 117.64536 0.00011 + 12 Torsion 1 3 4 5 0.00000 0.00000 + 13 Torsion 1 3 4 6 180.00000 0.00000 + 14 Torsion 2 3 4 5 180.00000 0.00000 + 15 Torsion 2 3 4 6 0.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent excluded surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.09954296 -1.35376492 1.720 + 2 0.00000000 2.09954296 -1.35376492 1.720 + 3 0.00000000 0.00000000 -0.13085649 2.000 + 4 0.00000000 0.00000000 2.53153876 2.000 + 5 0.00000000 -1.74848839 3.59130752 1.300 + 6 0.00000000 1.74848839 3.59130752 1.300 + number of -cosmo- surface points = 2303 + molecular surface = 88.448 angstrom**2 + molecular volume = 68.635 angstrom**3 + G(cav/disp) = 1.302 kcal/mol + -lineq- algorithm = 0 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + GEPOL cavity + + + + ao basis = "ao basis" + functions = 60 + atoms = 6 + closed shells = 16 + open shells = 0 + charge = -2.00 + wavefunction = RHF + input vectors = ./cosmo_h2cco2_opt.movecs + output vectors = ./cosmo_h2cco2_opt.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + + Forming initial guess at 34.9s + + + Loading old vectors from job with title : + +GEPOL cavity + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + + Starting SCF solution at 34.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + Alternative 1 + -atmefc- energy = 12.517817928071 + -elcefc- energy = -13.353255319630 + -efcefc- energy = 0.419171182537 + -lambda- energy = 0.002871260687 + -solnrg- energy = -0.416266209022 + -allefc- energy = -0.835437391559 -0.838342365074 + -ecos - energy = 12.936989110608 + Alternative 2 + -atmefc- energy = 12.517817928071 + -elcefc- energy = -13.353255319630 + -solnrg- energy = -0.417718695780 + -allefc- energy = -0.835437391559 + -ecos - energy = 12.935536623851 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871348 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.512D+04 #integrals = 4.826D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -226.7588676890 8.67D-03 2.27D-03 35.5 + Alternative 1 + -atmefc- energy = 12.516966538670 + -elcefc- energy = -13.352255409762 + -efcefc- energy = 0.419095964799 + -lambda- energy = 0.002873657630 + -solnrg- energy = -0.416192906293 + -allefc- energy = -0.835288871092 -0.838191929598 + -ecos - energy = 12.936062503469 + Alternative 2 + -atmefc- energy = 12.516966538670 + -elcefc- energy = -13.352255409762 + -solnrg- energy = -0.417644435546 + -allefc- energy = -0.835288871092 + -ecos - energy = 12.934610974216 + 2 -226.7588743107 4.37D-04 2.57D-04 36.1 + Alternative 1 + -atmefc- energy = 12.516778127028 + -elcefc- energy = -13.352032717543 + -efcefc- energy = 0.419078632539 + -lambda- energy = 0.002874106802 + -solnrg- energy = -0.416175957976 + -allefc- energy = -0.835254590515 -0.838157265078 + -ecos - energy = 12.935856759567 + Alternative 2 + -atmefc- energy = 12.516778127028 + -elcefc- energy = -13.352032717543 + -solnrg- energy = -0.417627295257 + -allefc- energy = -0.835254590515 + -ecos - energy = 12.934405422285 + 3 -226.7588741592 9.99D-05 5.53D-05 36.7 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -226.7588741592 + (electrostatic) solvation energy = 226.7588741592 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -226.758874159206 + One-electron energy = -548.498452494517 + Two-electron energy = 203.939774558999 + Nuclear repulsion energy = 104.865398354027 + COSMO energy = 12.934405422285 + + Time for solution = 1.9s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Final eigenvalues + ----------------- + + 1 + 1 -20.4056 + 2 -20.4056 + 3 -11.2449 + 4 -11.0914 + 5 -1.2765 + 6 -1.1653 + 7 -0.8644 + 8 -0.6270 + 9 -0.5365 + 10 -0.5341 + 11 -0.4877 + 12 -0.4571 + 13 -0.3422 + 14 -0.3357 + 15 -0.3220 + 16 -0.2135 + 17 0.3348 + 18 0.3538 + 19 0.3797 + 20 0.5382 + 21 0.5481 + 22 0.6076 + 23 0.8516 + 24 0.9226 + 25 0.9353 + 26 0.9366 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 5 Occ=2.000000D+00 E=-1.276549D+00 Symmetry=a1 + MO Center= 6.7D-21, -1.9D-17, -5.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.296837 1 O s 20 0.296837 2 O s + 2 0.284484 1 O s 16 0.284484 2 O s + 30 0.239256 3 C s + + Vector 6 Occ=2.000000D+00 E=-1.165261D+00 Symmetry=b2 + MO Center= 9.5D-24, 1.9D-16, -5.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.366510 1 O s 20 -0.366510 2 O s + 2 0.326434 1 O s 16 -0.326434 2 O s + 32 -0.225067 3 C py 1 -0.153456 1 O s + 15 0.153456 2 O s + + Vector 7 Occ=2.000000D+00 E=-8.644352D-01 Symmetry=a1 + MO Center= -1.2D-18, 2.0D-17, 9.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323022 4 C s 48 0.317305 4 C s + 33 0.217175 3 C pz 43 -0.179421 4 C s + 30 0.160622 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.269957D-01 Symmetry=a1 + MO Center= -3.5D-20, -1.0D-16, 2.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.271761 3 C s 47 -0.219975 4 C pz + 6 -0.211030 1 O s 20 -0.211030 2 O s + 4 0.201554 1 O py 18 -0.201554 2 O py + 48 -0.161275 4 C s 34 0.156909 3 C s + 8 0.153297 1 O py 22 -0.153297 2 O py + + Vector 9 Occ=2.000000D+00 E=-5.364856D-01 Symmetry=a1 + MO Center= -9.5D-20, -1.1D-16, 1.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.329971 3 C pz 4 -0.265576 1 O py + 18 0.265576 2 O py 47 -0.258155 4 C pz + 8 -0.196201 1 O py 22 0.196201 2 O py + 51 -0.152431 4 C pz + + Vector 10 Occ=2.000000D+00 E=-5.340956D-01 Symmetry=b2 + MO Center= -1.8D-22, -8.0D-17, 6.0D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.285412 3 C py 46 0.235689 4 C py + 5 -0.226768 1 O pz 19 0.226768 2 O pz + 9 -0.174829 1 O pz 23 0.174829 2 O pz + 4 -0.171493 1 O py 18 -0.171493 2 O py + 50 0.153311 4 C py + + Vector 11 Occ=2.000000D+00 E=-4.876543D-01 Symmetry=b1 + MO Center= -5.7D-17, -3.0D-16, -4.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.324106 1 O px 17 0.324106 2 O px + 31 0.289577 3 C px 7 0.245635 1 O px + 21 0.245635 2 O px 35 0.174779 3 C px + + Vector 12 Occ=2.000000D+00 E=-4.571072D-01 Symmetry=b2 + MO Center= 1.7D-23, 3.5D-17, 8.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.313618 4 C py 58 -0.245391 5 H s + 60 0.245391 6 H s 32 -0.216587 3 C py + 4 0.203386 1 O py 18 0.203386 2 O py + 57 -0.201385 5 H s 59 0.201385 6 H s + 8 0.161144 1 O py 22 0.161144 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.421809D-01 Symmetry=a1 + MO Center= 3.2D-18, 2.9D-17, -3.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.384536 1 O pz 19 0.384536 2 O pz + 9 0.338744 1 O pz 23 0.338744 2 O pz + 48 -0.272585 4 C s 47 0.231236 4 C pz + 33 -0.197759 3 C pz + + Vector 14 Occ=2.000000D+00 E=-3.357349D-01 Symmetry=a2 + MO Center= 2.9D-21, 3.9D-16, -7.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428595 1 O px 17 -0.428595 2 O px + 7 0.391955 1 O px 21 -0.391955 2 O px + + Vector 15 Occ=2.000000D+00 E=-3.220304D-01 Symmetry=b2 + MO Center= 3.9D-23, -4.2D-17, -5.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.315937 1 O py 5 -0.315481 1 O pz + 18 0.315937 2 O py 19 0.315481 2 O pz + 8 0.286073 1 O py 22 0.286073 2 O py + 9 -0.259968 1 O pz 23 0.259968 2 O pz + + Vector 16 Occ=2.000000D+00 E=-2.134613D-01 Symmetry=b1 + MO Center= -4.8D-18, -1.8D-16, 9.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.555305 4 C px 45 0.442056 4 C px + 3 -0.189093 1 O px 7 -0.188630 1 O px + 17 -0.189093 2 O px 21 -0.188630 2 O px + + Vector 17 Occ=0.000000D+00 E= 3.347529D-01 Symmetry=a1 + MO Center= 2.6D-18, 2.4D-16, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.965820 4 C s 58 -1.561240 5 H s + 60 -1.561240 6 H s 51 0.956546 4 C pz + 37 0.243271 3 C pz 47 0.190536 4 C pz + 6 0.168594 1 O s 20 0.168594 2 O s + + Vector 18 Occ=0.000000D+00 E= 3.538254D-01 Symmetry=b1 + MO Center= -2.7D-18, -5.2D-17, 9.9D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.912734 3 C px 49 -0.589626 4 C px + 31 0.497059 3 C px 7 -0.407274 1 O px + 21 -0.407274 2 O px 3 -0.233889 1 O px + 17 -0.233889 2 O px 45 -0.166061 4 C px + + Vector 19 Occ=0.000000D+00 E= 3.796687D-01 Symmetry=b2 + MO Center= -1.6D-23, -2.7D-15, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.894663 4 C py 58 1.903145 5 H s + 60 -1.903145 6 H s 36 -0.544051 3 C py + 46 0.328389 4 C py 6 -0.215390 1 O s + 20 0.215390 2 O s + + Vector 20 Occ=0.000000D+00 E= 5.381838D-01 Symmetry=a1 + MO Center= -1.5D-18, -5.8D-16, 9.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.493643 3 C s 51 2.305396 4 C pz + 48 -1.942195 4 C s 6 -0.902392 1 O s + 20 -0.902392 2 O s 37 0.807758 3 C pz + 8 -0.521301 1 O py 22 0.521301 2 O py + 9 -0.349901 1 O pz 23 -0.349901 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.480554D-01 Symmetry=a1 + MO Center= -1.1D-17, 5.8D-16, -3.7D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.048344 3 C pz 48 -2.546160 4 C s + 51 1.829071 4 C pz 6 1.345399 1 O s + 20 1.345399 2 O s 8 0.836757 1 O py + 22 -0.836757 2 O py 33 0.284587 3 C pz + 30 0.242821 3 C s 34 -0.197705 3 C s + + Vector 22 Occ=0.000000D+00 E= 6.076407D-01 Symmetry=b2 + MO Center= 7.4D-22, -1.1D-15, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.283873 3 C py 6 1.871385 1 O s + 20 -1.871385 2 O s 50 -1.339221 4 C py + 58 -0.814269 5 H s 60 0.814269 6 H s + 9 0.712449 1 O pz 23 -0.712449 2 O pz + 8 0.545065 1 O py 22 0.545065 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.516179D-01 Symmetry=b1 + MO Center= -2.3D-20, 5.1D-18, 4.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.917069 3 C px 31 -0.761124 3 C px + 45 -0.719558 4 C px 49 0.457444 4 C px + + Vector 24 Occ=0.000000D+00 E= 9.225895D-01 Symmetry=a1 + MO Center= 3.7D-17, -1.9D-14, -3.5D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.396933 3 C pz 48 -1.398563 4 C s + 30 0.832939 3 C s 33 -0.521353 3 C pz + 34 -0.500695 3 C s 6 0.445812 1 O s + 20 0.445812 2 O s 47 0.392423 4 C pz + 51 -0.374840 4 C pz 57 0.288698 5 H s + + Vector 25 Occ=0.000000D+00 E= 9.353152D-01 Symmetry=a1 + MO Center= 6.3D-17, 2.8D-15, 8.6D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.623424 3 C pz 34 0.879587 3 C s + 51 0.804509 4 C pz 33 -0.689040 3 C pz + 44 -0.676433 4 C s 30 -0.481170 3 C s + 57 -0.449532 5 H s 59 -0.449532 6 H s + 6 0.270603 1 O s 20 0.270603 2 O s + + Vector 26 Occ=0.000000D+00 E= 9.365868D-01 Symmetry=b1 + MO Center= 5.2D-18, 4.1D-18, 8.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.209330 3 C px 49 -1.176143 4 C px + 45 0.851558 4 C px 31 -0.712727 3 C px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.12515526 + + moments of inertia (a.u.) + ------------------ + 308.001040614002 0.000000000000 0.000000000000 + 0.000000000000 160.825065613365 0.000000000000 + 0.000000000000 0.000000000000 147.175975000637 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 3 C 6 5.25 2.00 0.67 1.78 0.26 0.39 0.15 + 4 C 6 6.84 2.00 0.61 2.03 0.63 1.54 0.03 + 5 H 1 0.96 0.53 0.44 + 6 H 1 0.96 0.53 0.44 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -2.000000 0.000000 30.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 0.614494 0.000000 -0.073530 + + 2 2 0 0 -21.021665 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -28.474496 0.000000 76.643714 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -28.267817 0.000000 93.672722 + + + Parallel integral file used 12 records with 0 large values + + Line search: + step= 1.00 grad=-1.6D-05 hess=-5.8D-05 energy= -226.758874 mode=negative + new step= 2.00 predicted energy= -226.759066 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 3 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 o 8.0000 0.00000000 -1.11036016 -0.71658932 + 2 o 8.0000 0.00000000 1.11036016 -0.71658932 + 3 c 6.0000 0.00000000 0.00000000 -0.07133569 + 4 c 6.0000 0.00000000 0.00000000 1.34004292 + 5 h 1.0000 0.00000000 -0.92474599 1.90148556 + 6 h 1.0000 0.00000000 0.92474599 1.90148556 + + Atomic Mass + ----------- + + o 15.994910 + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 104.8910036075 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -0.0948919125 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 4 + + Symmetry unique atoms + + 1 3 4 5 + + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent excluded surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.09827646 -1.35415747 1.720 + 2 0.00000000 2.09827646 -1.35415747 1.720 + 3 0.00000000 0.00000000 -0.13480490 2.000 + 4 0.00000000 0.00000000 2.53231394 2.000 + 5 0.00000000 -1.74751653 3.59328669 1.300 + 6 0.00000000 1.74751653 3.59328669 1.300 + number of -cosmo- surface points = 2301 + molecular surface = 88.368 angstrom**2 + molecular volume = 68.584 angstrom**3 + G(cav/disp) = 1.302 kcal/mol + -lineq- algorithm = 0 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + GEPOL cavity + + + + ao basis = "ao basis" + functions = 60 + atoms = 6 + closed shells = 16 + open shells = 0 + charge = -2.00 + wavefunction = RHF + input vectors = ./cosmo_h2cco2_opt.movecs + output vectors = ./cosmo_h2cco2_opt.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + + Forming initial guess at 36.8s + + + Loading old vectors from job with title : + +GEPOL cavity + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + + Starting SCF solution at 36.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + Alternative 1 + -atmefc- energy = 12.516424074974 + -elcefc- energy = -13.351596200675 + -efcefc- energy = 0.419030609531 + -lambda- energy = 0.002875605040 + -solnrg- energy = -0.416141516171 + -allefc- energy = -0.835172125701 -0.838061219061 + -ecos - energy = 12.935454684505 + Alternative 2 + -atmefc- energy = 12.516424074974 + -elcefc- energy = -13.351596200675 + -solnrg- energy = -0.417586062851 + -allefc- energy = -0.835172125701 + -ecos - energy = 12.934010137825 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871348 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.512D+04 #integrals = 4.826D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -226.7588424884 8.72D-03 2.28D-03 37.5 + Alternative 1 + -atmefc- energy = 12.515371968022 + -elcefc- energy = -13.350369932711 + -efcefc- energy = 0.418942454916 + -lambda- energy = 0.002878474644 + -solnrg- energy = -0.416055509773 + -allefc- energy = -0.834997964689 -0.837884909833 + -ecos - energy = 12.934314422938 + Alternative 2 + -atmefc- energy = 12.515371968022 + -elcefc- energy = -13.350369932711 + -solnrg- energy = -0.417498982345 + -allefc- energy = -0.834997964689 + -ecos - energy = 12.932870950367 + 2 -226.7588492485 4.92D-04 2.85D-04 38.0 + Alternative 1 + -atmefc- energy = 12.515151462283 + -elcefc- energy = -13.350110435940 + -efcefc- energy = 0.418922744837 + -lambda- energy = 0.002879005363 + -solnrg- energy = -0.416036228820 + -allefc- energy = -0.834958973657 -0.837845489674 + -ecos - energy = 12.934074207120 + Alternative 2 + -atmefc- energy = 12.515151462283 + -elcefc- energy = -13.350110435940 + -solnrg- energy = -0.417479486828 + -allefc- energy = -0.834958973657 + -ecos - energy = 12.932630949111 + 3 -226.7588490849 1.13D-04 6.20D-05 38.6 + Alternative 1 + -atmefc- energy = 12.515101859268 + -elcefc- energy = -13.350052013354 + -efcefc- energy = 0.418918287529 + -lambda- energy = 0.002879130302 + -solnrg- energy = -0.416031866557 + -allefc- energy = -0.834950154086 -0.837836575059 + -ecos - energy = 12.934020146798 + Alternative 2 + -atmefc- energy = 12.515101859268 + -elcefc- energy = -13.350052013354 + -solnrg- energy = -0.417475077043 + -allefc- energy = -0.834950154086 + -ecos - energy = 12.932576936311 + 4 -226.7588490399 2.56D-05 1.51D-05 39.2 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -226.7588490399 + (electrostatic) solvation energy = 226.7588490399 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -226.758849039936 + One-electron energy = -548.539886027027 + Two-electron energy = 203.957456443303 + Nuclear repulsion energy = 104.891003607477 + COSMO energy = 12.932576936311 + + Time for solution = 2.4s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Final eigenvalues + ----------------- + + 1 + 1 -20.4059 + 2 -20.4058 + 3 -11.2451 + 4 -11.0911 + 5 -1.2776 + 6 -1.1662 + 7 -0.8635 + 8 -0.6271 + 9 -0.5368 + 10 -0.5342 + 11 -0.4882 + 12 -0.4574 + 13 -0.3420 + 14 -0.3360 + 15 -0.3224 + 16 -0.2130 + 17 0.3348 + 18 0.3541 + 19 0.3800 + 20 0.5380 + 21 0.5479 + 22 0.6079 + 23 0.8518 + 24 0.9235 + 25 0.9350 + 26 0.9363 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 5 Occ=2.000000D+00 E=-1.277628D+00 Symmetry=a1 + MO Center= 1.2D-20, 3.3D-17, -5.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.296516 1 O s 20 0.296516 2 O s + 2 0.284506 1 O s 16 0.284506 2 O s + 30 0.239531 3 C s + + Vector 6 Occ=2.000000D+00 E=-1.166237D+00 Symmetry=b2 + MO Center= 1.7D-23, 1.5D-16, -5.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.366126 1 O s 20 -0.366126 2 O s + 2 0.326360 1 O s 16 -0.326360 2 O s + 32 -0.225837 3 C py 1 -0.153432 1 O s + 15 0.153432 2 O s + + Vector 7 Occ=2.000000D+00 E=-8.635044D-01 Symmetry=a1 + MO Center= 1.3D-33, 4.6D-18, 9.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323021 4 C s 48 0.317556 4 C s + 33 0.216607 3 C pz 43 -0.179414 4 C s + 30 0.160064 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.271071D-01 Symmetry=a1 + MO Center= -9.6D-21, -2.7D-17, 2.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.271819 3 C s 47 -0.218582 4 C pz + 6 -0.211762 1 O s 20 -0.211762 2 O s + 4 0.202688 1 O py 18 -0.202688 2 O py + 48 -0.160539 4 C s 34 0.156311 3 C s + 8 0.154040 1 O py 22 -0.154040 2 O py + + Vector 9 Occ=2.000000D+00 E=-5.368327D-01 Symmetry=a1 + MO Center= 1.5D-34, -7.8D-17, 1.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.329635 3 C pz 4 -0.264917 1 O py + 18 0.264917 2 O py 47 -0.258058 4 C pz + 8 -0.195507 1 O py 22 0.195507 2 O py + 51 -0.152042 4 C pz + + Vector 10 Occ=2.000000D+00 E=-5.341856D-01 Symmetry=b2 + MO Center= -1.2D-22, -1.2D-16, 4.1D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.287055 3 C py 46 0.232867 4 C py + 5 -0.227878 1 O pz 19 0.227878 2 O pz + 9 -0.175633 1 O pz 23 0.175633 2 O pz + 4 -0.173472 1 O py 18 -0.173472 2 O py + 50 0.152135 4 C py + + Vector 11 Occ=2.000000D+00 E=-4.882152D-01 Symmetry=b1 + MO Center= -5.7D-17, -3.0D-16, -4.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.324389 1 O px 17 0.324389 2 O px + 31 0.289740 3 C px 7 0.245697 1 O px + 21 0.245697 2 O px 35 0.174496 3 C px + + Vector 12 Occ=2.000000D+00 E=-4.573889D-01 Symmetry=b2 + MO Center= 1.7D-23, -3.2D-17, 8.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.315416 4 C py 58 -0.246345 5 H s + 60 0.246345 6 H s 32 -0.214351 3 C py + 4 0.202418 1 O py 18 0.202418 2 O py + 57 -0.202320 5 H s 59 0.202320 6 H s + 8 0.160270 1 O py 22 0.160270 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.420035D-01 Symmetry=a1 + MO Center= 3.3D-18, -1.6D-17, -3.7D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.384216 1 O pz 19 0.384216 2 O pz + 9 0.338461 1 O pz 23 0.338461 2 O pz + 48 -0.272831 4 C s 47 0.232329 4 C pz + 33 -0.198264 3 C pz + + Vector 14 Occ=2.000000D+00 E=-3.360252D-01 Symmetry=a2 + MO Center= 3.0D-21, 3.2D-16, -7.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428639 1 O px 17 -0.428639 2 O px + 7 0.391886 1 O px 21 -0.391886 2 O px + + Vector 15 Occ=2.000000D+00 E=-3.224424D-01 Symmetry=b2 + MO Center= 3.5D-23, 1.3D-16, -5.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.315496 1 O py 5 -0.315898 1 O pz + 18 0.315496 2 O py 19 0.315898 2 O pz + 8 0.285502 1 O py 22 0.285502 2 O py + 9 -0.260335 1 O pz 23 0.260335 2 O pz + + Vector 16 Occ=2.000000D+00 E=-2.130278D-01 Symmetry=b1 + MO Center= -6.2D-18, -1.2D-16, 9.5D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.556446 4 C px 45 0.442385 4 C px + 3 -0.188137 1 O px 7 -0.187738 1 O px + 17 -0.188137 2 O px 21 -0.187738 2 O px + + Vector 17 Occ=0.000000D+00 E= 3.348475D-01 Symmetry=a1 + MO Center= 2.6D-18, 6.5D-17, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.968560 4 C s 58 -1.561928 5 H s + 60 -1.561928 6 H s 51 0.956558 4 C pz + 37 0.243117 3 C pz 47 0.190199 4 C pz + 6 0.169474 1 O s 20 0.169474 2 O s + + Vector 18 Occ=0.000000D+00 E= 3.540711D-01 Symmetry=b1 + MO Center= -2.7D-18, -8.7D-17, 9.5D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.912913 3 C px 49 -0.587002 4 C px + 31 0.497166 3 C px 7 -0.408451 1 O px + 21 -0.408451 2 O px 3 -0.234446 1 O px + 17 -0.234446 2 O px 45 -0.165600 4 C px + + Vector 19 Occ=0.000000D+00 E= 3.800089D-01 Symmetry=b2 + MO Center= -2.1D-23, 1.2D-16, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.903122 5 H s 60 -1.903122 6 H s + 50 1.893584 4 C py 36 -0.544367 3 C py + 46 0.328514 4 C py 6 -0.216414 1 O s + 20 0.216414 2 O s + + Vector 20 Occ=0.000000D+00 E= 5.380269D-01 Symmetry=a1 + MO Center= -1.6D-18, -4.4D-16, 9.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.485977 3 C s 51 2.294890 4 C pz + 48 -1.919950 4 C s 6 -0.909170 1 O s + 20 -0.909170 2 O s 37 0.794243 3 C pz + 8 -0.524149 1 O py 22 0.524149 2 O py + 9 -0.349406 1 O pz 23 -0.349406 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.479366D-01 Symmetry=a1 + MO Center= -1.0D-17, -2.6D-18, -3.7D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.047317 3 C pz 48 -2.537184 4 C s + 51 1.828754 4 C pz 6 1.345687 1 O s + 20 1.345687 2 O s 8 0.835806 1 O py + 22 -0.835806 2 O py 33 0.284886 3 C pz + 30 0.242496 3 C s 34 -0.203798 3 C s + + Vector 22 Occ=0.000000D+00 E= 6.078880D-01 Symmetry=b2 + MO Center= 7.4D-22, -4.2D-17, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.288610 3 C py 6 1.877270 1 O s + 20 -1.877270 2 O s 50 -1.332959 4 C py + 58 -0.811353 5 H s 60 0.811353 6 H s + 9 0.712373 1 O pz 23 -0.712373 2 O pz + 8 0.545362 1 O py 22 0.545362 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.517998D-01 Symmetry=b1 + MO Center= -2.1D-20, -8.9D-19, 4.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.923138 3 C px 31 -0.765172 3 C px + 45 -0.715308 4 C px 49 0.451435 4 C px + + Vector 24 Occ=0.000000D+00 E= 9.235315D-01 Symmetry=a1 + MO Center= 3.6D-17, -1.9D-14, 1.4D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -1.398501 4 C s 37 1.349895 3 C pz + 30 0.840700 3 C s 34 -0.520621 3 C s + 33 -0.501360 3 C pz 6 0.435971 1 O s + 20 0.435971 2 O s 51 -0.402872 4 C pz + 47 0.400846 4 C pz 57 0.300555 5 H s + + Vector 25 Occ=0.000000D+00 E= 9.350088D-01 Symmetry=a1 + MO Center= 6.4D-17, 2.4D-15, 8.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.643310 3 C pz 34 0.866737 3 C s + 51 0.807281 4 C pz 33 -0.710511 3 C pz + 44 -0.659670 4 C s 30 -0.449316 3 C s + 57 -0.442969 5 H s 59 -0.442969 6 H s + 6 0.275508 1 O s 20 0.275508 2 O s + + Vector 26 Occ=0.000000D+00 E= 9.363005D-01 Symmetry=b1 + MO Center= 5.4D-18, -2.7D-18, 8.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.203558 3 C px 49 -1.177618 4 C px + 45 0.855415 4 C px 31 -0.707881 3 C px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.12595945 + + moments of inertia (a.u.) + ------------------ + 307.934761540754 0.000000000000 0.000000000000 + 0.000000000000 160.935710615701 0.000000000000 + 0.000000000000 0.000000000000 146.999050925054 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.99 2.00 0.87 2.87 0.99 2.24 0.02 + 2 O 8 8.99 2.00 0.87 2.87 0.99 2.24 0.02 + 3 C 6 5.25 2.00 0.67 1.78 0.26 0.39 0.15 + 4 C 6 6.85 2.00 0.61 2.03 0.64 1.54 0.03 + 5 H 1 0.96 0.53 0.44 + 6 H 1 0.96 0.53 0.44 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -2.000000 0.000000 30.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.599734 0.000000 -0.094892 + + 2 2 0 0 -21.026835 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -28.457335 0.000000 76.551853 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -28.293929 0.000000 93.748015 + + + Parallel integral file used 12 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + GEPOL cavity + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 o 0.000000 -2.098276 -1.354157 0.000000 0.001520 0.001040 + 2 o 0.000000 2.098276 -1.354157 0.000000 -0.001520 0.001040 + 3 c 0.000000 0.000000 -0.134805 0.000000 0.000000 -0.003553 + 4 c 0.000000 0.000000 2.532314 0.000000 0.000000 0.001311 + 5 h 0.000000 -1.747517 3.593287 0.000000 0.000202 0.000081 + 6 h 0.000000 1.747517 3.593287 0.000000 -0.000202 0.000081 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.12 | 0.17 | + ---------------------------------------- + | WALL | 0.12 | 0.17 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 3 -226.75884904 -5.0D-05 0.00184 0.00077 0.00256 0.00790 39.5 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.28423 -0.00184 + 2 Stretch 2 3 1.28423 -0.00184 + 3 Stretch 3 4 1.41138 0.00147 + 4 Stretch 4 5 1.08184 -0.00013 + 5 Stretch 4 6 1.08184 -0.00013 + 6 Bend 1 3 2 119.67646 0.00012 + 7 Bend 1 3 4 120.16177 -0.00006 + 8 Bend 2 3 4 120.16177 -0.00006 + 9 Bend 3 4 5 121.26327 0.00006 + 10 Bend 3 4 6 121.26327 0.00006 + 11 Bend 5 4 6 117.47347 -0.00013 + 12 Torsion 1 3 4 5 0.00000 0.00000 + 13 Torsion 1 3 4 6 180.00000 0.00000 + 14 Torsion 2 3 4 5 180.00000 0.00000 + 15 Torsion 2 3 4 6 0.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent excluded surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.10075472 -1.35335862 1.720 + 2 0.00000000 2.10075472 -1.35335862 1.720 + 3 0.00000000 0.00000000 -0.13112121 2.000 + 4 0.00000000 0.00000000 2.53140488 2.000 + 5 0.00000000 -1.74850984 3.59110052 1.300 + 6 0.00000000 1.74850984 3.59110052 1.300 + number of -cosmo- surface points = 2301 + molecular surface = 88.367 angstrom**2 + molecular volume = 68.587 angstrom**3 + G(cav/disp) = 1.302 kcal/mol + -lineq- algorithm = 0 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + GEPOL cavity + + + + ao basis = "ao basis" + functions = 60 + atoms = 6 + closed shells = 16 + open shells = 0 + charge = -2.00 + wavefunction = RHF + input vectors = ./cosmo_h2cco2_opt.movecs + output vectors = ./cosmo_h2cco2_opt.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + + Forming initial guess at 39.6s + + + Loading old vectors from job with title : + +GEPOL cavity + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + + Starting SCF solution at 39.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + Alternative 1 + -atmefc- energy = 12.514459738948 + -elcefc- energy = -13.349439997521 + -efcefc- energy = 0.418931905067 + -lambda- energy = 0.002878675957 + -solnrg- energy = -0.416048353506 + -allefc- energy = -0.834980258573 -0.837863810134 + -ecos - energy = 12.933391644015 + Alternative 2 + -atmefc- energy = 12.514459738948 + -elcefc- energy = -13.349439997521 + -solnrg- energy = -0.417490129286 + -allefc- energy = -0.834980258573 + -ecos - energy = 12.931949868234 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871348 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.512D+04 #integrals = 4.826D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -226.7588494813 9.33D-03 2.37D-03 40.2 + Alternative 1 + -atmefc- energy = 12.515532672623 + -elcefc- energy = -13.350688275310 + -efcefc- energy = 0.419020651556 + -lambda- energy = 0.002875909485 + -solnrg- energy = -0.416134951131 + -allefc- energy = -0.835155602687 -0.838041303112 + -ecos - energy = 12.934553324179 + Alternative 2 + -atmefc- energy = 12.515532672623 + -elcefc- energy = -13.350688275310 + -solnrg- energy = -0.417577801343 + -allefc- energy = -0.835155602687 + -ecos - energy = 12.933110473966 + 2 -226.7588593714 5.04D-04 2.92D-04 40.8 + Alternative 1 + -atmefc- energy = 12.515755841760 + -elcefc- energy = -13.350951231191 + -efcefc- energy = 0.419040763272 + -lambda- energy = 0.002875377595 + -solnrg- energy = -0.416154626159 + -allefc- energy = -0.835195389432 -0.838081526544 + -ecos - energy = 12.934796605032 + Alternative 2 + -atmefc- energy = 12.515755841760 + -elcefc- energy = -13.350951231191 + -solnrg- energy = -0.417597694716 + -allefc- energy = -0.835195389432 + -ecos - energy = 12.933353536475 + 3 -226.7588596427 1.15D-04 6.32D-05 41.4 + Alternative 1 + -atmefc- energy = 12.515806095601 + -elcefc- energy = -13.351010515956 + -efcefc- energy = 0.419045327267 + -lambda- energy = 0.002875251248 + -solnrg- energy = -0.416159093088 + -allefc- energy = -0.835204420355 -0.838090654534 + -ecos - energy = 12.934851422868 + Alternative 2 + -atmefc- energy = 12.515806095601 + -elcefc- energy = -13.351010515956 + -solnrg- energy = -0.417602210177 + -allefc- energy = -0.835204420355 + -ecos - energy = 12.933408305778 + 4 -226.7588596939 2.61D-05 1.54D-05 42.0 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -226.7588596939 + (electrostatic) solvation energy = 226.7588596939 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -226.758859693890 + One-electron energy = -548.454047454697 + Two-electron energy = 203.917629820738 + Nuclear repulsion energy = 104.844149634291 + COSMO energy = 12.933408305778 + + Time for solution = 2.4s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Final eigenvalues + ----------------- + + 1 + 1 -20.4057 + 2 -20.4057 + 3 -11.2450 + 4 -11.0914 + 5 -1.2763 + 6 -1.1652 + 7 -0.8644 + 8 -0.6270 + 9 -0.5364 + 10 -0.5341 + 11 -0.4875 + 12 -0.4571 + 13 -0.3421 + 14 -0.3358 + 15 -0.3221 + 16 -0.2135 + 17 0.3348 + 18 0.3536 + 19 0.3797 + 20 0.5381 + 21 0.5480 + 22 0.6077 + 23 0.8517 + 24 0.9222 + 25 0.9353 + 26 0.9366 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 5 Occ=2.000000D+00 E=-1.276311D+00 Symmetry=a1 + MO Center= 1.3D-20, 1.6D-16, -5.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.296957 1 O s 20 0.296957 2 O s + 2 0.284504 1 O s 16 0.284504 2 O s + 30 0.239198 3 C s + + Vector 6 Occ=2.000000D+00 E=-1.165230D+00 Symmetry=b2 + MO Center= 9.9D-24, 1.5D-17, -5.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.366578 1 O s 20 -0.366578 2 O s + 2 0.326443 1 O s 16 -0.326443 2 O s + 32 -0.224935 3 C py 1 -0.153454 1 O s + 15 0.153454 2 O s + + Vector 7 Occ=2.000000D+00 E=-8.644150D-01 Symmetry=a1 + MO Center= -1.3D-21, -1.3D-18, 9.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323021 4 C s 48 0.317276 4 C s + 33 0.217102 3 C pz 43 -0.179413 4 C s + 30 0.160645 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.270211D-01 Symmetry=a1 + MO Center= 7.5D-21, -1.5D-16, 2.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.271815 3 C s 47 -0.219992 4 C pz + 6 -0.211049 1 O s 20 -0.211049 2 O s + 4 0.201560 1 O py 18 -0.201560 2 O py + 48 -0.161201 4 C s 34 0.157089 3 C s + 8 0.153279 1 O py 22 -0.153279 2 O py + + Vector 9 Occ=2.000000D+00 E=-5.363818D-01 Symmetry=a1 + MO Center= 8.8D-20, -4.8D-17, 1.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.330022 3 C pz 4 -0.265497 1 O py + 18 0.265497 2 O py 47 -0.258173 4 C pz + 8 -0.196156 1 O py 22 0.196156 2 O py + 51 -0.152415 4 C pz + + Vector 10 Occ=2.000000D+00 E=-5.340812D-01 Symmetry=b2 + MO Center= -1.9D-22, -1.5D-16, 6.1D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.285352 3 C py 46 0.235790 4 C py + 5 -0.226653 1 O pz 19 0.226653 2 O pz + 9 -0.174767 1 O pz 23 0.174767 2 O pz + 4 -0.171521 1 O py 18 -0.171521 2 O py + 50 0.153326 4 C py + + Vector 11 Occ=2.000000D+00 E=-4.875396D-01 Symmetry=b1 + MO Center= -5.7D-17, -3.1D-16, -4.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.324118 1 O px 17 0.324118 2 O px + 31 0.289512 3 C px 7 0.245675 1 O px + 21 0.245675 2 O px 35 0.174847 3 C px + + Vector 12 Occ=2.000000D+00 E=-4.570964D-01 Symmetry=b2 + MO Center= 5.5D-33, -2.8D-17, 8.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.313526 4 C py 58 -0.245377 5 H s + 60 0.245377 6 H s 32 -0.216695 3 C py + 4 0.203546 1 O py 18 0.203546 2 O py + 57 -0.201339 5 H s 59 0.201339 6 H s + 8 0.161289 1 O py 22 0.161289 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.421273D-01 Symmetry=a1 + MO Center= 3.3D-18, -2.5D-17, -3.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.384607 1 O pz 19 0.384607 2 O pz + 9 0.338791 1 O pz 23 0.338791 2 O pz + 48 -0.272656 4 C s 47 0.231197 4 C pz + 33 -0.197755 3 C pz + + Vector 14 Occ=2.000000D+00 E=-3.357880D-01 Symmetry=a2 + MO Center= 2.9D-21, 2.7D-16, -7.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428581 1 O px 17 -0.428581 2 O px + 7 0.391929 1 O px 21 -0.391929 2 O px + + Vector 15 Occ=2.000000D+00 E=-3.221423D-01 Symmetry=b2 + MO Center= 4.8D-23, 2.8D-16, -5.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.315665 1 O py 5 -0.315662 1 O pz + 18 0.315665 2 O py 19 0.315662 2 O pz + 8 0.285810 1 O py 22 0.285810 2 O py + 9 -0.260145 1 O pz 23 0.260145 2 O pz + + Vector 16 Occ=2.000000D+00 E=-2.134604D-01 Symmetry=b1 + MO Center= -6.0D-18, -8.4D-17, 9.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.555275 4 C px 45 0.442022 4 C px + 3 -0.189160 1 O px 7 -0.188670 1 O px + 17 -0.189160 2 O px 21 -0.188670 2 O px + + Vector 17 Occ=0.000000D+00 E= 3.347628D-01 Symmetry=a1 + MO Center= 2.6D-18, -4.2D-17, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.966163 4 C s 58 -1.561232 5 H s + 60 -1.561232 6 H s 51 0.956302 4 C pz + 37 0.242863 3 C pz 47 0.190562 4 C pz + 6 0.168408 1 O s 20 0.168408 2 O s + + Vector 18 Occ=0.000000D+00 E= 3.536343D-01 Symmetry=b1 + MO Center= -2.7D-18, -4.8D-17, 9.9D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.912309 3 C px 49 -0.589497 4 C px + 31 0.497055 3 C px 7 -0.406987 1 O px + 21 -0.406987 2 O px 3 -0.233864 1 O px + 17 -0.233864 2 O px 45 -0.166110 4 C px + + Vector 19 Occ=0.000000D+00 E= 3.796744D-01 Symmetry=b2 + MO Center= -1.6D-23, 9.2D-16, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.894708 4 C py 58 1.903198 5 H s + 60 -1.903198 6 H s 36 -0.544128 3 C py + 46 0.328407 4 C py 6 -0.215373 1 O s + 20 0.215373 2 O s + + Vector 20 Occ=0.000000D+00 E= 5.381127D-01 Symmetry=a1 + MO Center= -1.6D-18, 1.1D-16, 9.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.491530 3 C s 51 2.302273 4 C pz + 48 -1.938591 4 C s 6 -0.902973 1 O s + 20 -0.902973 2 O s 37 0.804806 3 C pz + 8 -0.522501 1 O py 22 0.522501 2 O py + 9 -0.349354 1 O pz 23 -0.349354 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.480108D-01 Symmetry=a1 + MO Center= -1.1D-17, -1.1D-15, -3.5D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.045169 3 C pz 48 -2.546394 4 C s + 51 1.831348 4 C pz 6 1.340903 1 O s + 20 1.340903 2 O s 8 0.835152 1 O py + 22 -0.835152 2 O py 33 0.284997 3 C pz + 30 0.242455 3 C s 44 0.193131 4 C s + + Vector 22 Occ=0.000000D+00 E= 6.076913D-01 Symmetry=b2 + MO Center= 5.0D-22, 1.4D-15, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.284217 3 C py 6 1.871325 1 O s + 20 -1.871325 2 O s 50 -1.339258 4 C py + 58 -0.814304 5 H s 60 0.814304 6 H s + 9 0.712073 1 O pz 23 -0.712073 2 O pz + 8 0.545965 1 O py 22 0.545965 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.516520D-01 Symmetry=b1 + MO Center= -3.5D-21, -4.0D-18, 4.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.916655 3 C px 31 -0.761037 3 C px + 45 -0.719745 4 C px 49 0.457795 4 C px + + Vector 24 Occ=0.000000D+00 E= 9.222213D-01 Symmetry=a1 + MO Center= 3.7D-17, -1.9D-14, -4.5D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.402108 3 C pz 48 -1.395007 4 C s + 30 0.832313 3 C s 33 -0.525708 3 C pz + 34 -0.501663 3 C s 6 0.447233 1 O s + 20 0.447233 2 O s 47 0.389886 4 C pz + 51 -0.371468 4 C pz 57 0.286266 5 H s + + Vector 25 Occ=0.000000D+00 E= 9.352964D-01 Symmetry=a1 + MO Center= 6.3D-17, 2.6D-15, 8.6D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.615294 3 C pz 34 0.881783 3 C s + 51 0.805752 4 C pz 33 -0.686707 3 C pz + 44 -0.677146 4 C s 30 -0.485187 3 C s + 57 -0.450900 5 H s 59 -0.450900 6 H s + 6 0.267677 1 O s 20 0.267677 2 O s + + Vector 26 Occ=0.000000D+00 E= 9.365950D-01 Symmetry=b1 + MO Center= 5.2D-18, -1.6D-17, 8.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.209396 3 C px 49 -1.175931 4 C px + 45 0.851410 4 C px 31 -0.712976 3 C px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.12502084 + + moments of inertia (a.u.) + ------------------ + 308.120477515338 0.000000000000 0.000000000000 + 0.000000000000 160.781531655618 0.000000000000 + 0.000000000000 0.000000000000 147.338945859720 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 3 C 6 5.25 2.00 0.67 1.78 0.26 0.39 0.15 + 4 C 6 6.84 2.00 0.61 2.03 0.63 1.54 0.03 + 5 H 1 0.96 0.53 0.44 + 6 H 1 0.96 0.53 0.44 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -2.000000 0.000000 30.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.613765 0.000000 -0.069835 + + 2 2 0 0 -21.022391 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -28.483159 0.000000 76.725299 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -28.266188 0.000000 93.648499 + + + Parallel integral file used 12 records with 0 large values + + Line search: + step= 1.00 grad=-2.1D-05 hess= 1.0D-05 energy= -226.758860 mode=accept + new step= 1.00 predicted energy= -226.758860 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 4 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 o 8.0000 0.00000000 -1.11167160 -0.71616659 + 2 o 8.0000 0.00000000 1.11167160 -0.71616659 + 3 c 6.0000 0.00000000 0.00000000 -0.06938636 + 4 c 6.0000 0.00000000 0.00000000 1.33956187 + 5 h 1.0000 0.00000000 -0.92527163 1.90032869 + 6 h 1.0000 0.00000000 0.92527163 1.90032869 + + Atomic Mass + ----------- + + o 15.994910 + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 104.8441496343 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -0.0698347950 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 4 + + Symmetry unique atoms + + 1 3 4 5 + + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent excluded surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.10075472 -1.35335862 1.720 + 2 0.00000000 2.10075472 -1.35335862 1.720 + 3 0.00000000 0.00000000 -0.13112121 2.000 + 4 0.00000000 0.00000000 2.53140488 2.000 + 5 0.00000000 -1.74850984 3.59110052 1.300 + 6 0.00000000 1.74850984 3.59110052 1.300 + number of -cosmo- surface points = 2301 + molecular surface = 88.367 angstrom**2 + molecular volume = 68.587 angstrom**3 + G(cav/disp) = 1.302 kcal/mol + -lineq- algorithm = 0 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + GEPOL cavity + + + + ao basis = "ao basis" + functions = 60 + atoms = 6 + closed shells = 16 + open shells = 0 + charge = -2.00 + wavefunction = RHF + input vectors = ./cosmo_h2cco2_opt.movecs + output vectors = ./cosmo_h2cco2_opt.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + + The SCF is already converged + + Total SCF energy = -226.758859693890 + + NWChem Gradients Module + ----------------------- + + + GEPOL cavity + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 o 0.000000 -2.100755 -1.353359 0.000000 -0.000207 0.000082 + 2 o 0.000000 2.100755 -1.353359 0.000000 0.000207 0.000082 + 3 c 0.000000 0.000000 -0.131121 0.000000 0.000000 -0.000142 + 4 c 0.000000 0.000000 2.531405 0.000000 0.000000 -0.000023 + 5 h 0.000000 -1.748510 3.591101 0.000000 0.000017 0.000001 + 6 h 0.000000 1.748510 3.591101 0.000000 -0.000017 0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.12 | 0.17 | + ---------------------------------------- + | WALL | 0.12 | 0.17 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 4 -226.75885969 -1.1D-05 0.00015 0.00007 0.00148 0.00368 42.3 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.28613 0.00014 + 2 Stretch 2 3 1.28613 0.00014 + 3 Stretch 3 4 1.40895 -0.00002 + 4 Stretch 4 5 1.08194 -0.00001 + 5 Stretch 4 6 1.08194 -0.00001 + 6 Bend 1 3 2 119.61756 0.00015 + 7 Bend 1 3 4 120.19122 -0.00008 + 8 Bend 2 3 4 120.19122 -0.00008 + 9 Bend 3 4 5 121.21823 0.00000 + 10 Bend 3 4 6 121.21823 0.00000 + 11 Bend 5 4 6 117.56354 -0.00001 + 12 Torsion 1 3 4 5 0.00000 0.00000 + 13 Torsion 1 3 4 6 180.00000 0.00000 + 14 Torsion 2 3 4 5 180.00000 0.00000 + 15 Torsion 2 3 4 6 0.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent excluded surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.09984234 -1.35396878 1.720 + 2 0.00000000 2.09984234 -1.35396878 1.720 + 3 0.00000000 0.00000000 -0.13060722 2.000 + 4 0.00000000 0.00000000 2.53170897 2.000 + 5 0.00000000 -1.74864056 3.59130164 1.300 + 6 0.00000000 1.74864056 3.59130164 1.300 + number of -cosmo- surface points = 2303 + molecular surface = 88.447 angstrom**2 + molecular volume = 68.636 angstrom**3 + G(cav/disp) = 1.302 kcal/mol + -lineq- algorithm = 0 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + GEPOL cavity + + + + ao basis = "ao basis" + functions = 60 + atoms = 6 + closed shells = 16 + open shells = 0 + charge = -2.00 + wavefunction = RHF + input vectors = ./cosmo_h2cco2_opt.movecs + output vectors = ./cosmo_h2cco2_opt.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + + Forming initial guess at 42.3s + + + Loading old vectors from job with title : + +GEPOL cavity + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + + Starting SCF solution at 42.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + Alternative 1 + -atmefc- energy = 12.516480090066 + -elcefc- energy = -13.351724047331 + -efcefc- energy = 0.419073080382 + -lambda- energy = 0.002874238895 + -solnrg- energy = -0.416170876883 + -allefc- energy = -0.835243957265 -0.838146160763 + -ecos - energy = 12.935553170447 + Alternative 2 + -atmefc- energy = 12.516480090066 + -elcefc- energy = -13.351724047331 + -solnrg- energy = -0.417621978632 + -allefc- energy = -0.835243957265 + -ecos - energy = 12.934102068698 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871348 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.512D+04 #integrals = 4.826D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -226.7588732694 1.98D-03 6.33D-04 43.0 + Alternative 1 + -atmefc- energy = 12.516543319545 + -elcefc- energy = -13.351798134099 + -efcefc- energy = 0.419078573748 + -lambda- energy = 0.002873942699 + -solnrg- energy = -0.416176240806 + -allefc- energy = -0.835254814555 -0.838157147496 + -ecos - energy = 12.935621893293 + Alternative 2 + -atmefc- energy = 12.516543319545 + -elcefc- energy = -13.351798134099 + -solnrg- energy = -0.417627407277 + -allefc- energy = -0.835254814555 + -ecos - energy = 12.934170726822 + 2 -226.7588736622 2.47D-05 1.12D-05 43.6 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -226.7588736622 + (electrostatic) solvation energy = 226.7588736622 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -226.758873662198 + One-electron energy = -548.473663044305 + Two-electron energy = 203.927556466146 + Nuclear repulsion energy = 104.853062189139 + COSMO energy = 12.934170726822 + + Time for solution = 1.3s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Final eigenvalues + ----------------- + + 1 + 1 -20.4057 + 2 -20.4056 + 3 -11.2449 + 4 -11.0914 + 5 -1.2764 + 6 -1.1652 + 7 -0.8645 + 8 -0.6270 + 9 -0.5364 + 10 -0.5341 + 11 -0.4876 + 12 -0.4571 + 13 -0.3422 + 14 -0.3357 + 15 -0.3220 + 16 -0.2135 + 17 0.3347 + 18 0.3537 + 19 0.3796 + 20 0.5381 + 21 0.5481 + 22 0.6076 + 23 0.8516 + 24 0.9224 + 25 0.9353 + 26 0.9366 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 5 Occ=2.000000D+00 E=-1.276398D+00 Symmetry=a1 + MO Center= 6.5D-21, 1.7D-16, -5.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.296903 1 O s 20 0.296903 2 O s + 2 0.284494 1 O s 16 0.284494 2 O s + 30 0.239205 3 C s + + Vector 6 Occ=2.000000D+00 E=-1.165151D+00 Symmetry=b2 + MO Center= 8.7D-24, -4.4D-17, -5.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.366571 1 O s 20 -0.366571 2 O s + 2 0.326450 1 O s 16 -0.326450 2 O s + 32 -0.224946 3 C py 1 -0.153460 1 O s + 15 0.153460 2 O s + + Vector 7 Occ=2.000000D+00 E=-8.644887D-01 Symmetry=a1 + MO Center= -1.1D-21, -2.3D-17, 9.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323022 4 C s 48 0.317296 4 C s + 33 0.217163 3 C pz 43 -0.179417 4 C s + 30 0.160684 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.269980D-01 Symmetry=a1 + MO Center= 1.4D-33, -7.9D-17, 2.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.271791 3 C s 47 -0.220042 4 C pz + 6 -0.210985 1 O s 20 -0.210985 2 O s + 4 0.201466 1 O py 18 -0.201466 2 O py + 48 -0.161312 4 C s 34 0.157013 3 C s + 8 0.153232 1 O py 22 -0.153232 2 O py + + Vector 9 Occ=2.000000D+00 E=-5.364275D-01 Symmetry=a1 + MO Center= 9.7D-20, -3.4D-17, 1.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.330007 3 C pz 4 -0.265612 1 O py + 18 0.265612 2 O py 47 -0.258167 4 C pz + 8 -0.196249 1 O py 22 0.196249 2 O py + 51 -0.152480 4 C pz + + Vector 10 Occ=2.000000D+00 E=-5.340748D-01 Symmetry=b2 + MO Center= -1.9D-22, -2.7D-17, 6.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.285263 3 C py 46 0.235962 4 C py + 5 -0.226655 1 O pz 19 0.226655 2 O pz + 9 -0.174747 1 O pz 23 0.174747 2 O pz + 4 -0.171296 1 O py 18 -0.171296 2 O py + 50 0.153402 4 C py + + Vector 11 Occ=2.000000D+00 E=-4.875706D-01 Symmetry=b1 + MO Center= 1.2D-18, 4.6D-17, -4.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.324096 1 O px 17 0.324096 2 O px + 31 0.289538 3 C px 7 0.245652 1 O px + 21 0.245652 2 O px 35 0.174829 3 C px + + Vector 12 Occ=2.000000D+00 E=-4.570884D-01 Symmetry=b2 + MO Center= 4.9D-24, 1.8D-17, 8.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.313442 4 C py 58 -0.245304 5 H s + 60 0.245304 6 H s 32 -0.216814 3 C py + 4 0.203456 1 O py 18 0.203456 2 O py + 57 -0.201294 5 H s 59 0.201294 6 H s + 8 0.161206 1 O py 22 0.161206 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.422055D-01 Symmetry=a1 + MO Center= 3.0D-20, 3.8D-17, -3.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.384556 1 O pz 19 0.384556 2 O pz + 9 0.338762 1 O pz 23 0.338762 2 O pz + 48 -0.272534 4 C s 47 0.231144 4 C pz + 33 -0.197716 3 C pz + + Vector 14 Occ=2.000000D+00 E=-3.357195D-01 Symmetry=a2 + MO Center= 2.9D-21, 4.1D-16, -7.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428591 1 O px 17 -0.428591 2 O px + 7 0.391958 1 O px 21 -0.391958 2 O px + + Vector 15 Occ=2.000000D+00 E=-3.220204D-01 Symmetry=b2 + MO Center= 4.4D-23, 3.5D-17, -5.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.315989 1 O py 5 -0.315433 1 O pz + 18 0.315989 2 O py 19 0.315433 2 O pz + 8 0.286128 1 O py 22 0.286128 2 O py + 9 -0.259918 1 O pz 23 0.259918 2 O pz + + Vector 16 Occ=2.000000D+00 E=-2.135077D-01 Symmetry=b1 + MO Center= -6.0D-18, -1.5D-16, 9.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.555234 4 C px 45 0.442033 4 C px + 3 -0.189146 1 O px 7 -0.188669 1 O px + 17 -0.189146 2 O px 21 -0.188669 2 O px + + Vector 17 Occ=0.000000D+00 E= 3.347327D-01 Symmetry=a1 + MO Center= 4.2D-21, -1.2D-16, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.965700 4 C s 58 -1.561095 5 H s + 60 -1.561095 6 H s 51 0.956311 4 C pz + 37 0.243108 3 C pz 47 0.190533 4 C pz + 6 0.168437 1 O s 20 0.168437 2 O s + + Vector 18 Occ=0.000000D+00 E= 3.537146D-01 Symmetry=b1 + MO Center= -2.7D-18, -1.4D-16, 9.9D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.912501 3 C px 49 -0.589647 4 C px + 31 0.497057 3 C px 7 -0.407088 1 O px + 21 -0.407088 2 O px 3 -0.233847 1 O px + 17 -0.233847 2 O px 45 -0.166131 4 C px + + Vector 19 Occ=0.000000D+00 E= 3.796320D-01 Symmetry=b2 + MO Center= -1.6D-23, -3.9D-16, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.894558 4 C py 58 1.903033 5 H s + 60 -1.903033 6 H s 36 -0.543632 3 C py + 46 0.328369 4 C py 6 -0.215111 1 O s + 20 0.215111 2 O s + + Vector 20 Occ=0.000000D+00 E= 5.381297D-01 Symmetry=a1 + MO Center= 6.5D-20, -2.1D-16, 9.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.492130 3 C s 51 2.305055 4 C pz + 48 -1.942351 4 C s 6 -0.901618 1 O s + 20 -0.901618 2 O s 37 0.807973 3 C pz + 8 -0.521095 1 O py 22 0.521095 2 O py + 9 -0.349887 1 O pz 23 -0.349887 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.480766D-01 Symmetry=a1 + MO Center= -3.5D-20, 1.7D-16, -3.7D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.047858 3 C pz 48 -2.546187 4 C s + 51 1.829204 4 C pz 6 1.344783 1 O s + 20 1.344783 2 O s 8 0.836671 1 O py + 22 -0.836671 2 O py 33 0.284672 3 C pz + 30 0.242864 3 C s 34 -0.196686 3 C s + + Vector 22 Occ=0.000000D+00 E= 6.075732D-01 Symmetry=b2 + MO Center= 6.2D-22, -8.7D-17, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.282278 3 C py 6 1.870088 1 O s + 20 -1.870088 2 O s 50 -1.339315 4 C py + 58 -0.814514 5 H s 60 0.814514 6 H s + 9 0.712325 1 O pz 23 -0.712325 2 O pz + 8 0.545001 1 O py 22 0.545001 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.516144D-01 Symmetry=b1 + MO Center= -6.5D-21, -7.1D-19, 4.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.916433 3 C px 31 -0.760828 3 C px + 45 -0.719947 4 C px 49 0.458028 4 C px + + Vector 24 Occ=0.000000D+00 E= 9.223959D-01 Symmetry=a1 + MO Center= -9.4D-18, -1.9D-14, -3.6D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.396586 3 C pz 48 -1.397414 4 C s + 30 0.833761 3 C s 33 -0.521625 3 C pz + 34 -0.503445 3 C s 6 0.446434 1 O s + 20 0.446434 2 O s 47 0.391761 4 C pz + 51 -0.374744 4 C pz 57 0.288581 5 H s + + Vector 25 Occ=0.000000D+00 E= 9.353230D-01 Symmetry=a1 + MO Center= 4.6D-17, 2.7D-15, 8.6D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.623540 3 C pz 34 0.878638 3 C s + 51 0.803659 4 C pz 33 -0.688774 3 C pz + 44 -0.676860 4 C s 30 -0.481373 3 C s + 57 -0.449528 5 H s 59 -0.449528 6 H s + 6 0.270941 1 O s 20 0.270941 2 O s + + Vector 26 Occ=0.000000D+00 E= 9.366018D-01 Symmetry=b1 + MO Center= 5.2D-18, 1.9D-18, 8.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.209749 3 C px 49 -1.175941 4 C px + 45 0.851215 4 C px 31 -0.713146 3 C px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.12518111 + + moments of inertia (a.u.) + ------------------ + 308.069088894248 0.000000000000 0.000000000000 + 0.000000000000 160.851823421112 0.000000000000 + 0.000000000000 0.000000000000 147.217265473136 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 3 C 6 5.25 2.00 0.67 1.78 0.26 0.39 0.15 + 4 C 6 6.84 2.00 0.61 2.03 0.63 1.54 0.03 + 5 H 1 0.96 0.53 0.44 + 6 H 1 0.96 0.53 0.44 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -2.000000 0.000000 30.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 0.615649 0.000000 -0.074287 + + 2 2 0 0 -21.021913 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -28.477089 0.000000 76.664893 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -28.268184 0.000000 93.686250 + + + Parallel integral file used 13 records with 0 large values + + Line search: + step= 1.00 grad=-5.6D-07 hess=-1.3D-05 energy= -226.758874 mode=negative + new step= 2.00 predicted energy= -226.758914 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 5 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 o 8.0000 0.00000000 -1.11070567 -0.71681213 + 2 o 8.0000 0.00000000 1.11070567 -0.71681213 + 3 c 6.0000 0.00000000 0.00000000 -0.06884249 + 4 c 6.0000 0.00000000 0.00000000 1.33988360 + 5 h 1.0000 0.00000000 -0.92540997 1.90054143 + 6 h 1.0000 0.00000000 0.92540997 1.90054143 + + Atomic Mass + ----------- + + o 15.994910 + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 104.8619892245 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -0.0787345802 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 4 + + Symmetry unique atoms + + 1 3 4 5 + + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent excluded surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.09892937 -1.35457851 1.720 + 2 0.00000000 2.09892937 -1.35457851 1.720 + 3 0.00000000 0.00000000 -0.13009345 2.000 + 4 0.00000000 0.00000000 2.53201286 2.000 + 5 0.00000000 -1.74877127 3.59150254 1.300 + 6 0.00000000 1.74877127 3.59150254 1.300 + number of -cosmo- surface points = 2303 + molecular surface = 88.448 angstrom**2 + molecular volume = 68.635 angstrom**3 + G(cav/disp) = 1.302 kcal/mol + -lineq- algorithm = 0 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + GEPOL cavity + + + + ao basis = "ao basis" + functions = 60 + atoms = 6 + closed shells = 16 + open shells = 0 + charge = -2.00 + wavefunction = RHF + input vectors = ./cosmo_h2cco2_opt.movecs + output vectors = ./cosmo_h2cco2_opt.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + + Forming initial guess at 43.7s + + + Loading old vectors from job with title : + +GEPOL cavity + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + + Starting SCF solution at 43.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + Alternative 1 + -atmefc- energy = 12.516984424549 + -elcefc- energy = -13.352285640622 + -efcefc- energy = 0.419102284266 + -lambda- energy = 0.002873999432 + -solnrg- energy = -0.416198931808 + -allefc- energy = -0.835301216074 -0.838204568532 + -ecos - energy = 12.936086708815 + Alternative 2 + -atmefc- energy = 12.516984424549 + -elcefc- energy = -13.352285640622 + -solnrg- energy = -0.417650608037 + -allefc- energy = -0.835301216074 + -ecos - energy = 12.934635032586 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871348 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.512D+04 #integrals = 4.826D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -226.7588725976 1.98D-03 6.38D-04 44.3 + Alternative 1 + -atmefc- energy = 12.517033864226 + -elcefc- energy = -13.352344344626 + -efcefc- energy = 0.419106973914 + -lambda- energy = 0.002873731117 + -solnrg- energy = -0.416203506486 + -allefc- energy = -0.835310480400 -0.838213947828 + -ecos - energy = 12.936140838140 + Alternative 2 + -atmefc- energy = 12.517033864226 + -elcefc- energy = -13.352344344626 + -solnrg- energy = -0.417655240200 + -allefc- energy = -0.835310480400 + -ecos - energy = 12.934689104426 + 2 -226.7588729839 2.24D-05 9.36D-06 44.9 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -226.7588729839 + (electrostatic) solvation energy = 226.7588729839 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -226.758872983901 + One-electron energy = -548.492979614681 + Two-electron energy = 203.937428301878 + Nuclear repulsion energy = 104.861989224476 + COSMO energy = 12.934689104426 + + Time for solution = 1.3s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Final eigenvalues + ----------------- + + 1 + 1 -20.4056 + 2 -20.4055 + 3 -11.2449 + 4 -11.0915 + 5 -1.2765 + 6 -1.1651 + 7 -0.8646 + 8 -0.6270 + 9 -0.5365 + 10 -0.5341 + 11 -0.4876 + 12 -0.4571 + 13 -0.3423 + 14 -0.3356 + 15 -0.3219 + 16 -0.2136 + 17 0.3347 + 18 0.3538 + 19 0.3796 + 20 0.5382 + 21 0.5481 + 22 0.6075 + 23 0.8516 + 24 0.9226 + 25 0.9354 + 26 0.9366 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 5 Occ=2.000000D+00 E=-1.276479D+00 Symmetry=a1 + MO Center= -9.8D-35, 8.2D-17, -5.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.296848 1 O s 20 0.296848 2 O s + 2 0.284484 1 O s 16 0.284484 2 O s + 30 0.239212 3 C s + + Vector 6 Occ=2.000000D+00 E=-1.165066D+00 Symmetry=b2 + MO Center= 7.4D-24, 9.8D-18, -5.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.366567 1 O s 20 -0.366567 2 O s + 2 0.326458 1 O s 16 -0.326458 2 O s + 32 -0.224958 3 C py 1 -0.153465 1 O s + 15 0.153465 2 O s + + Vector 7 Occ=2.000000D+00 E=-8.645566D-01 Symmetry=a1 + MO Center= -9.1D-22, -1.4D-17, 9.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323024 4 C s 48 0.317318 4 C s + 33 0.217223 3 C pz 43 -0.179421 4 C s + 30 0.160724 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.269701D-01 Symmetry=a1 + MO Center= 1.2D-21, -5.4D-17, 2.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.271768 3 C s 47 -0.220094 4 C pz + 6 -0.210918 1 O s 20 -0.210918 2 O s + 4 0.201371 1 O py 18 -0.201371 2 O py + 48 -0.161422 4 C s 34 0.156936 3 C s + 8 0.153185 1 O py 22 -0.153185 2 O py + + Vector 9 Occ=2.000000D+00 E=-5.364675D-01 Symmetry=a1 + MO Center= 1.1D-19, 6.5D-17, 1.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.329992 3 C pz 4 -0.265726 1 O py + 18 0.265726 2 O py 47 -0.258160 4 C pz + 8 -0.196343 1 O py 22 0.196343 2 O py + 51 -0.152547 4 C pz + + Vector 10 Occ=2.000000D+00 E=-5.340631D-01 Symmetry=b2 + MO Center= -3.7D-33, -8.1D-17, 6.3D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.285173 3 C py 46 0.236136 4 C py + 5 -0.226655 1 O pz 19 0.226655 2 O pz + 9 -0.174725 1 O pz 23 0.174725 2 O pz + 4 -0.171070 1 O py 18 -0.171070 2 O py + 50 0.153481 4 C py + + Vector 11 Occ=2.000000D+00 E=-4.875940D-01 Symmetry=b1 + MO Center= 1.2D-18, 7.4D-17, -4.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.324074 1 O px 17 0.324074 2 O px + 31 0.289563 3 C px 7 0.245629 1 O px + 21 0.245629 2 O px 35 0.174810 3 C px + + Vector 12 Occ=2.000000D+00 E=-4.570761D-01 Symmetry=b2 + MO Center= 1.0D-23, -4.6D-17, 8.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.313356 4 C py 58 -0.245233 5 H s + 60 0.245233 6 H s 32 -0.216935 3 C py + 4 0.203365 1 O py 18 0.203365 2 O py + 57 -0.201249 5 H s 59 0.201249 6 H s + 8 0.161124 1 O py 22 0.161124 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.422780D-01 Symmetry=a1 + MO Center= 4.0D-20, -1.1D-16, -3.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.384506 1 O pz 19 0.384506 2 O pz + 9 0.338732 1 O pz 23 0.338732 2 O pz + 48 -0.272412 4 C s 47 0.231090 4 C pz + 33 -0.197677 3 C pz + + Vector 14 Occ=2.000000D+00 E=-3.356435D-01 Symmetry=a2 + MO Center= 2.9D-21, 1.2D-16, -7.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428601 1 O px 17 -0.428601 2 O px + 7 0.391985 1 O px 21 -0.391985 2 O px + + Vector 15 Occ=2.000000D+00 E=-3.218920D-01 Symmetry=b2 + MO Center= 4.3D-23, 4.3D-16, -5.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.316314 1 O py 5 -0.315204 1 O pz + 18 0.316314 2 O py 19 0.315204 2 O pz + 8 0.286447 1 O py 22 0.286447 2 O py + 9 -0.259692 1 O pz 23 0.259692 2 O pz + + Vector 16 Occ=2.000000D+00 E=-2.135502D-01 Symmetry=b1 + MO Center= -6.0D-18, -1.6D-16, 9.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.555198 4 C px 45 0.442044 4 C px + 3 -0.189130 1 O px 7 -0.188664 1 O px + 17 -0.189130 2 O px 21 -0.188664 2 O px + + Vector 17 Occ=0.000000D+00 E= 3.347040D-01 Symmetry=a1 + MO Center= 3.8D-21, -4.5D-17, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.965246 4 C s 58 -1.560960 5 H s + 60 -1.560960 6 H s 51 0.956318 4 C pz + 37 0.243348 3 C pz 47 0.190506 4 C pz + 6 0.168464 1 O s 20 0.168464 2 O s + + Vector 18 Occ=0.000000D+00 E= 3.538007D-01 Symmetry=b1 + MO Center= -2.7D-18, -1.4D-16, 9.9D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.912696 3 C px 49 -0.589795 4 C px + 31 0.497059 3 C px 7 -0.407190 1 O px + 21 -0.407190 2 O px 3 -0.233830 1 O px + 17 -0.233830 2 O px 45 -0.166147 4 C px + + Vector 19 Occ=0.000000D+00 E= 3.795916D-01 Symmetry=b2 + MO Center= -1.6D-23, -6.8D-16, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.894420 4 C py 58 1.902876 5 H s + 60 -1.902876 6 H s 36 -0.543159 3 C py + 46 0.328331 4 C py 6 -0.214863 1 O s + 20 0.214863 2 O s + + Vector 20 Occ=0.000000D+00 E= 5.381505D-01 Symmetry=a1 + MO Center= 6.9D-20, -1.9D-17, 9.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.492714 3 C s 51 2.307858 4 C pz + 48 -1.946132 4 C s 6 -0.900241 1 O s + 20 -0.900241 2 O s 37 0.811174 3 C pz + 8 -0.519677 1 O py 22 0.519677 2 O py + 9 -0.350418 1 O pz 23 -0.350418 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.481448D-01 Symmetry=a1 + MO Center= -3.5D-20, -8.5D-17, -3.9D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.050565 3 C pz 48 -2.545969 4 C s + 51 1.827047 4 C pz 6 1.348678 1 O s + 20 1.348678 2 O s 8 0.838194 1 O py + 22 -0.838194 2 O py 33 0.284339 3 C pz + 30 0.243264 3 C s 34 -0.204661 3 C s + + Vector 22 Occ=0.000000D+00 E= 6.074659D-01 Symmetry=b2 + MO Center= 6.2D-22, 1.5D-15, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.280313 3 C py 6 1.868839 1 O s + 20 -1.868839 2 O s 50 -1.339353 4 C py + 58 -0.814712 5 H s 60 0.814712 6 H s + 9 0.712578 1 O pz 23 -0.712578 2 O pz + 8 0.544039 1 O py 22 0.544039 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.515840D-01 Symmetry=b1 + MO Center= -1.9D-21, -6.6D-18, 4.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.916195 3 C px 31 -0.760608 3 C px + 45 -0.720162 4 C px 49 0.458279 4 C px + + Vector 24 Occ=0.000000D+00 E= 9.225738D-01 Symmetry=a1 + MO Center= -9.9D-18, -1.9D-14, -2.6D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -1.399833 4 C s 37 1.390810 3 C pz + 30 0.835248 3 C s 33 -0.517435 3 C pz + 34 -0.505301 3 C s 6 0.445578 1 O s + 20 0.445578 2 O s 47 0.393641 4 C pz + 51 -0.378107 4 C pz 57 0.290950 5 H s + + Vector 25 Occ=0.000000D+00 E= 9.353555D-01 Symmetry=a1 + MO Center= 4.6D-17, 2.7D-15, 8.5D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.631899 3 C pz 34 0.875378 3 C s + 51 0.801486 4 C pz 33 -0.690899 3 C pz + 44 -0.676529 4 C s 30 -0.477417 3 C s + 57 -0.448111 5 H s 59 -0.448111 6 H s + 6 0.274253 1 O s 20 0.274253 2 O s + + Vector 26 Occ=0.000000D+00 E= 9.366124D-01 Symmetry=b1 + MO Center= 5.2D-18, -4.5D-18, 8.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.210116 3 C px 49 -1.175942 4 C px + 45 0.851011 4 C px 31 -0.713328 3 C px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.12534124 + + moments of inertia (a.u.) + ------------------ + 308.017651787744 0.000000000000 0.000000000000 + 0.000000000000 160.922093377338 0.000000000000 + 0.000000000000 0.000000000000 147.095558410406 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 3 C 6 5.25 2.00 0.67 1.78 0.26 0.39 0.15 + 4 C 6 6.84 2.00 0.61 2.03 0.63 1.54 0.03 + 5 H 1 0.96 0.53 0.44 + 6 H 1 0.96 0.53 0.44 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -2.000000 0.000000 30.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.617490 0.000000 -0.078735 + + 2 2 0 0 -21.021439 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -28.471096 0.000000 76.604474 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -28.270392 0.000000 93.723988 + + + Parallel integral file used 13 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + GEPOL cavity + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 o 0.000000 -2.098929 -1.354579 0.000000 0.000516 -0.000162 + 2 o 0.000000 2.098929 -1.354579 0.000000 -0.000516 -0.000162 + 3 c 0.000000 0.000000 -0.130093 0.000000 0.000000 0.000435 + 4 c 0.000000 0.000000 2.532013 0.000000 0.000000 -0.000137 + 5 h 0.000000 -1.748771 3.591503 0.000000 -0.000046 0.000013 + 6 h 0.000000 1.748771 3.591503 0.000000 0.000046 0.000013 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.11 | 0.17 | + ---------------------------------------- + | WALL | 0.11 | 0.17 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 5 -226.75887298 -1.3D-05 0.00036 0.00017 0.00080 0.00183 45.3 + ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.28590 -0.00036 + 2 Stretch 2 3 1.28590 -0.00036 + 3 Stretch 3 4 1.40873 -0.00011 + 4 Stretch 4 5 1.08200 0.00005 + 5 Stretch 4 6 1.08200 0.00005 + 6 Bend 1 3 2 119.48266 -0.00034 + 7 Bend 1 3 4 120.25867 0.00017 + 8 Bend 2 3 4 120.25867 0.00017 + 9 Bend 3 4 5 121.20950 -0.00000 + 10 Bend 3 4 6 121.20950 -0.00000 + 11 Bend 5 4 6 117.58101 0.00001 + 12 Torsion 1 3 4 5 0.00000 0.00000 + 13 Torsion 1 3 4 6 180.00000 0.00000 + 14 Torsion 2 3 4 5 180.00000 0.00000 + 15 Torsion 2 3 4 6 0.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent excluded surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.10021296 -1.35376857 1.720 + 2 0.00000000 2.10021296 -1.35376857 1.720 + 3 0.00000000 0.00000000 -0.13085518 2.000 + 4 0.00000000 0.00000000 2.53164513 2.000 + 5 0.00000000 -1.74858876 3.59125734 1.300 + 6 0.00000000 1.74858876 3.59125734 1.300 + number of -cosmo- surface points = 2303 + molecular surface = 88.447 angstrom**2 + molecular volume = 68.637 angstrom**3 + G(cav/disp) = 1.302 kcal/mol + -lineq- algorithm = 0 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + GEPOL cavity + + + + ao basis = "ao basis" + functions = 60 + atoms = 6 + closed shells = 16 + open shells = 0 + charge = -2.00 + wavefunction = RHF + input vectors = ./cosmo_h2cco2_opt.movecs + output vectors = ./cosmo_h2cco2_opt.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + + Forming initial guess at 45.3s + + + Loading old vectors from job with title : + +GEPOL cavity + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + + Starting SCF solution at 45.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + Alternative 1 + -atmefc- energy = 12.516367435504 + -elcefc- energy = -13.351609360072 + -efcefc- energy = 0.419071960227 + -lambda- energy = 0.002873662906 + -solnrg- energy = -0.416169964341 + -allefc- energy = -0.835241924568 -0.838143920454 + -ecos - energy = 12.935439395731 + Alternative 2 + -atmefc- energy = 12.516367435504 + -elcefc- energy = -13.351609360072 + -solnrg- energy = -0.417620962284 + -allefc- energy = -0.835241924568 + -ecos - energy = 12.933988397788 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871348 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.512D+04 #integrals = 4.826D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -226.7588729805 2.77D-03 8.90D-04 46.0 + Alternative 1 + -atmefc- energy = 12.516320629035 + -elcefc- energy = -13.351553114179 + -efcefc- energy = 0.419067176243 + -lambda- energy = 0.002873964274 + -solnrg- energy = -0.416165308901 + -allefc- energy = -0.835232485144 -0.838134352485 + -ecos - energy = 12.935387805277 + Alternative 2 + -atmefc- energy = 12.516320629035 + -elcefc- energy = -13.351553114179 + -solnrg- energy = -0.417616242572 + -allefc- energy = -0.835232485144 + -ecos - energy = 12.933936871607 + 2 -226.7588735610 2.52D-05 9.62D-06 46.6 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -226.7588735610 + (electrostatic) solvation energy = 226.7588735610 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -226.758873560971 + One-electron energy = -548.463530684567 + Two-electron energy = 203.922416136216 + Nuclear repulsion energy = 104.848304115774 + COSMO energy = 12.933936871607 + + Time for solution = 1.3s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Final eigenvalues + ----------------- + + 1 + 1 -20.4057 + 2 -20.4056 + 3 -11.2450 + 4 -11.0914 + 5 -1.2764 + 6 -1.1652 + 7 -0.8644 + 8 -0.6270 + 9 -0.5364 + 10 -0.5341 + 11 -0.4876 + 12 -0.4571 + 13 -0.3422 + 14 -0.3358 + 15 -0.3221 + 16 -0.2135 + 17 0.3347 + 18 0.3537 + 19 0.3797 + 20 0.5381 + 21 0.5481 + 22 0.6076 + 23 0.8516 + 24 0.9223 + 25 0.9353 + 26 0.9366 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 5 Occ=2.000000D+00 E=-1.276364D+00 Symmetry=a1 + MO Center= -4.1D-32, -1.7D-17, -5.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.296926 1 O s 20 0.296926 2 O s + 2 0.284499 1 O s 16 0.284499 2 O s + 30 0.239200 3 C s + + Vector 6 Occ=2.000000D+00 E=-1.165185D+00 Symmetry=b2 + MO Center= 9.1D-24, 2.5D-16, -5.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.366574 1 O s 20 -0.366574 2 O s + 2 0.326447 1 O s 16 -0.326447 2 O s + 32 -0.224940 3 C py 1 -0.153458 1 O s + 15 0.153458 2 O s + + Vector 7 Occ=2.000000D+00 E=-8.644488D-01 Symmetry=a1 + MO Center= -1.5D-22, -3.7D-18, 9.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323023 4 C s 48 0.317295 4 C s + 33 0.217122 3 C pz 43 -0.179416 4 C s + 30 0.160660 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.270097D-01 Symmetry=a1 + MO Center= -8.5D-22, -1.0D-16, 2.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.271808 3 C s 47 -0.220010 4 C pz + 6 -0.211017 1 O s 20 -0.211017 2 O s + 4 0.201508 1 O py 18 -0.201508 2 O py + 48 -0.161268 4 C s 34 0.157059 3 C s + 8 0.153255 1 O py 22 -0.153255 2 O py + + Vector 9 Occ=2.000000D+00 E=-5.364076D-01 Symmetry=a1 + MO Center= 9.2D-20, 2.1D-17, 1.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.330014 3 C pz 4 -0.265563 1 O py + 18 0.265563 2 O py 47 -0.258165 4 C pz + 8 -0.196212 1 O py 22 0.196212 2 O py + 51 -0.152443 4 C pz + + Vector 10 Occ=2.000000D+00 E=-5.340769D-01 Symmetry=b2 + MO Center= -3.7D-33, -2.1D-17, 6.1D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.285296 3 C py 46 0.235896 4 C py + 5 -0.226653 1 O pz 19 0.226653 2 O pz + 9 -0.174752 1 O pz 23 0.174752 2 O pz + 4 -0.171387 1 O py 18 -0.171387 2 O py + 50 0.153373 4 C py + + Vector 11 Occ=2.000000D+00 E=-4.875577D-01 Symmetry=b1 + MO Center= 1.2D-18, 4.2D-17, -4.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.324108 1 O px 17 0.324108 2 O px + 31 0.289524 3 C px 7 0.245665 1 O px + 21 0.245665 2 O px 35 0.174838 3 C px + + Vector 12 Occ=2.000000D+00 E=-4.570993D-01 Symmetry=b2 + MO Center= -2.8D-33, 5.4D-17, 8.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.313481 4 C py 58 -0.245316 5 H s + 60 0.245316 6 H s 32 -0.216767 3 C py + 4 0.203487 1 O py 18 0.203487 2 O py + 57 -0.201311 5 H s 59 0.201311 6 H s + 8 0.161236 1 O py 22 0.161236 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.421729D-01 Symmetry=a1 + MO Center= 2.6D-20, -1.7D-16, -3.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.384573 1 O pz 19 0.384573 2 O pz + 9 0.338773 1 O pz 23 0.338773 2 O pz + 48 -0.272556 4 C s 47 0.231175 4 C pz + 33 -0.197738 3 C pz + + Vector 14 Occ=2.000000D+00 E=-3.357501D-01 Symmetry=a2 + MO Center= 2.9D-21, 2.8D-16, -7.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428587 1 O px 17 -0.428587 2 O px + 7 0.391946 1 O px 21 -0.391946 2 O px + + Vector 15 Occ=2.000000D+00 E=-3.220733D-01 Symmetry=b2 + MO Center= 4.4D-23, 2.9D-16, -5.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.315862 1 O py 5 -0.315523 1 O pz + 18 0.315862 2 O py 19 0.315523 2 O pz + 8 0.286004 1 O py 22 0.286004 2 O py + 9 -0.260007 1 O pz 23 0.260007 2 O pz + + Vector 16 Occ=2.000000D+00 E=-2.134866D-01 Symmetry=b1 + MO Center= -6.0D-18, -2.2D-16, 9.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.555249 4 C px 45 0.442027 4 C px + 3 -0.189145 1 O px 7 -0.188667 1 O px + 17 -0.189145 2 O px 21 -0.188667 2 O px + + Vector 17 Occ=0.000000D+00 E= 3.347436D-01 Symmetry=a1 + MO Center= 4.3D-21, 6.8D-17, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.965942 4 C s 58 -1.561150 5 H s + 60 -1.561150 6 H s 51 0.956263 4 C pz + 37 0.242984 3 C pz 47 0.190534 4 C pz + 6 0.168423 1 O s 20 0.168423 2 O s + + Vector 18 Occ=0.000000D+00 E= 3.536712D-01 Symmetry=b1 + MO Center= -2.7D-18, -1.2D-16, 9.9D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.912395 3 C px 49 -0.589546 4 C px + 31 0.497054 3 C px 7 -0.407042 1 O px + 21 -0.407042 2 O px 3 -0.233854 1 O px + 17 -0.233854 2 O px 45 -0.166134 4 C px + + Vector 19 Occ=0.000000D+00 E= 3.796503D-01 Symmetry=b2 + MO Center= -1.6D-23, -4.4D-16, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.894603 4 C py 58 1.903115 5 H s + 60 -1.903115 6 H s 36 -0.543782 3 C py + 46 0.328378 4 C py 6 -0.215203 1 O s + 20 0.215203 2 O s + + Vector 20 Occ=0.000000D+00 E= 5.381087D-01 Symmetry=a1 + MO Center= 6.5D-20, 4.2D-16, 9.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.491419 3 C s 51 2.303962 4 C pz + 48 -1.940792 4 C s 6 -0.901959 1 O s + 20 -0.901959 2 O s 37 0.806950 3 C pz + 8 -0.521535 1 O py 22 0.521535 2 O py + 9 -0.349680 1 O pz 23 -0.349680 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.480520D-01 Symmetry=a1 + MO Center= -3.5D-20, -8.9D-17, -3.6D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.046568 3 C pz 48 -2.545721 4 C s + 51 1.829651 4 C pz 6 1.343342 1 O s + 20 1.343342 2 O s 8 0.836134 1 O py + 22 -0.836134 2 O py 33 0.284799 3 C pz + 30 0.242709 3 C s 34 -0.194367 3 C s + + Vector 22 Occ=0.000000D+00 E= 6.076113D-01 Symmetry=b2 + MO Center= 6.2D-22, -2.6D-16, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.282893 3 C py 6 1.870506 1 O s + 20 -1.870506 2 O s 50 -1.339146 4 C py + 58 -0.814385 5 H s 60 0.814385 6 H s + 9 0.712206 1 O pz 23 -0.712206 2 O pz + 8 0.545368 1 O py 22 0.545368 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.516318D-01 Symmetry=b1 + MO Center= -1.8D-20, -1.5D-17, 4.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.916549 3 C px 31 -0.760952 3 C px + 45 -0.719839 4 C px 49 0.457900 4 C px + + Vector 24 Occ=0.000000D+00 E= 9.223200D-01 Symmetry=a1 + MO Center= -9.2D-18, -1.9D-14, -3.8D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.397462 3 C pz 48 -1.396405 4 C s + 30 0.833559 3 C s 33 -0.522714 3 C pz + 34 -0.503666 3 C s 6 0.446582 1 O s + 20 0.446582 2 O s 47 0.391151 4 C pz + 51 -0.374158 4 C pz 57 0.287993 5 H s + + Vector 25 Occ=0.000000D+00 E= 9.353057D-01 Symmetry=a1 + MO Center= 4.6D-17, 2.7D-15, 8.6D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.620942 3 C pz 34 0.879273 3 C s + 51 0.804344 4 C pz 33 -0.688509 3 C pz + 44 -0.676632 4 C s 30 -0.482041 3 C s + 57 -0.449883 5 H s 59 -0.449883 6 H s + 6 0.269899 1 O s 20 0.269899 2 O s + + Vector 26 Occ=0.000000D+00 E= 9.365946D-01 Symmetry=b1 + MO Center= 5.2D-18, -1.5D-17, 8.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.209549 3 C px 49 -1.175934 4 C px + 45 0.851321 4 C px 31 -0.713041 3 C px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.12513675 + + moments of inertia (a.u.) + ------------------ + 308.098079470885 0.000000000000 0.000000000000 + 0.000000000000 160.831383000502 0.000000000000 + 0.000000000000 0.000000000000 147.266696470382 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 3 C 6 5.25 2.00 0.67 1.78 0.26 0.39 0.15 + 4 C 6 6.84 2.00 0.61 2.03 0.63 1.54 0.03 + 5 H 1 0.96 0.53 0.44 + 6 H 1 0.96 0.53 0.44 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -2.000000 0.000000 30.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.614998 0.000000 -0.073043 + + 2 2 0 0 -21.022219 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -28.479559 0.000000 76.689437 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -28.267220 0.000000 93.675389 + + + Parallel integral file used 12 records with 0 large values + + Line search: + step= 1.00 grad=-1.9D-06 hess= 1.3D-06 energy= -226.758874 mode=downhill + new step= 0.72 predicted energy= -226.758874 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 6 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 o 8.0000 0.00000000 -1.11119428 -0.71650390 + 2 o 8.0000 0.00000000 1.11119428 -0.71650390 + 3 c 6.0000 0.00000000 0.00000000 -0.06913240 + 4 c 6.0000 0.00000000 0.00000000 1.33974366 + 5 h 1.0000 0.00000000 -0.92534051 1.90044813 + 6 h 1.0000 0.00000000 0.92534051 1.90044813 + + Atomic Mass + ----------- + + o 15.994910 + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 104.8521432216 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -0.0746415523 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 4 + + Symmetry unique atoms + + 1 3 4 5 + + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent excluded surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.09985272 -1.35399604 1.720 + 2 0.00000000 2.09985272 -1.35399604 1.720 + 3 0.00000000 0.00000000 -0.13064129 2.000 + 4 0.00000000 0.00000000 2.53174841 2.000 + 5 0.00000000 -1.74864000 3.59132622 1.300 + 6 0.00000000 1.74864000 3.59132622 1.300 + number of -cosmo- surface points = 2303 + molecular surface = 88.447 angstrom**2 + molecular volume = 68.636 angstrom**3 + G(cav/disp) = 1.302 kcal/mol + -lineq- algorithm = 0 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + GEPOL cavity + + + + ao basis = "ao basis" + functions = 60 + atoms = 6 + closed shells = 16 + open shells = 0 + charge = -2.00 + wavefunction = RHF + input vectors = ./cosmo_h2cco2_opt.movecs + output vectors = ./cosmo_h2cco2_opt.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + + Forming initial guess at 46.6s + + + Loading old vectors from job with title : + +GEPOL cavity + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + + Starting SCF solution at 46.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + Alternative 1 + -atmefc- energy = 12.516507343578 + -elcefc- energy = -13.351759039375 + -efcefc- energy = 0.419076991134 + -lambda- energy = 0.002873983356 + -solnrg- energy = -0.416174704663 + -allefc- energy = -0.835251695797 -0.838153982268 + -ecos - energy = 12.935584334712 + Alternative 2 + -atmefc- energy = 12.516507343578 + -elcefc- energy = -13.351759039375 + -solnrg- energy = -0.417625847899 + -allefc- energy = -0.835251695797 + -ecos - energy = 12.934133191476 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871348 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.512D+04 #integrals = 4.826D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -226.7588735167 7.75D-04 2.50D-04 47.3 + Alternative 1 + -atmefc- energy = 12.516515161824 + -elcefc- energy = -13.351768525874 + -efcefc- energy = 0.419077837649 + -lambda- energy = 0.002873916631 + -solnrg- energy = -0.416175526401 + -allefc- energy = -0.835253364050 -0.838155675299 + -ecos - energy = 12.935592999474 + Alternative 2 + -atmefc- energy = 12.516515161824 + -elcefc- energy = -13.351768525874 + -solnrg- energy = -0.417626682025 + -allefc- energy = -0.835253364050 + -ecos - energy = 12.934141843849 + 2 -226.7588735793 6.34D-06 1.61D-06 47.9 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -226.7588735793 + (electrostatic) solvation energy = 226.7588735793 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -226.758873579338 + One-electron energy = -548.471769612164 + Two-electron energy = 203.926610967426 + Nuclear repulsion energy = 104.852143221550 + COSMO energy = 12.934141843849 + + Time for solution = 1.3s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Final eigenvalues + ----------------- + + 1 + 1 -20.4057 + 2 -20.4056 + 3 -11.2449 + 4 -11.0914 + 5 -1.2764 + 6 -1.1652 + 7 -0.8645 + 8 -0.6270 + 9 -0.5364 + 10 -0.5341 + 11 -0.4876 + 12 -0.4571 + 13 -0.3422 + 14 -0.3357 + 15 -0.3220 + 16 -0.2135 + 17 0.3347 + 18 0.3537 + 19 0.3796 + 20 0.5381 + 21 0.5481 + 22 0.6076 + 23 0.8516 + 24 0.9224 + 25 0.9353 + 26 0.9366 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 5 Occ=2.000000D+00 E=-1.276397D+00 Symmetry=a1 + MO Center= -7.1D-22, -5.6D-17, -5.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.296904 1 O s 20 0.296904 2 O s + 2 0.284495 1 O s 16 0.284495 2 O s + 30 0.239203 3 C s + + Vector 6 Occ=2.000000D+00 E=-1.165152D+00 Symmetry=b2 + MO Center= 8.7D-24, 3.2D-16, -5.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.366572 1 O s 20 -0.366572 2 O s + 2 0.326451 1 O s 16 -0.326451 2 O s + 32 -0.224945 3 C py 1 -0.153460 1 O s + 15 0.153460 2 O s + + Vector 7 Occ=2.000000D+00 E=-8.644790D-01 Symmetry=a1 + MO Center= -8.5D-23, 1.6D-18, 9.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323023 4 C s 48 0.317301 4 C s + 33 0.217150 3 C pz 43 -0.179417 4 C s + 30 0.160679 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.269988D-01 Symmetry=a1 + MO Center= -2.5D-22, -3.2D-17, 2.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.271797 3 C s 47 -0.220032 4 C pz + 6 -0.210991 1 O s 20 -0.210991 2 O s + 4 0.201471 1 O py 18 -0.201471 2 O py + 48 -0.161308 4 C s 34 0.157022 3 C s + 8 0.153235 1 O py 22 -0.153235 2 O py + + Vector 9 Occ=2.000000D+00 E=-5.364248D-01 Symmetry=a1 + MO Center= -7.5D-34, -5.5D-17, 1.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.330007 3 C pz 4 -0.265608 1 O py + 18 0.265608 2 O py 47 -0.258164 4 C pz + 8 -0.196247 1 O py 22 0.196247 2 O py + 51 -0.152473 4 C pz + + Vector 10 Occ=2.000000D+00 E=-5.340733D-01 Symmetry=b2 + MO Center= 8.0D-25, 1.5D-16, 6.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.285263 3 C py 46 0.235961 4 C py + 5 -0.226655 1 O pz 19 0.226655 2 O pz + 9 -0.174746 1 O pz 23 0.174746 2 O pz + 4 -0.171299 1 O py 18 -0.171299 2 O py + 50 0.153401 4 C py + + Vector 11 Occ=2.000000D+00 E=-4.875683D-01 Symmetry=b1 + MO Center= 1.2D-18, 2.5D-17, -4.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.324099 1 O px 17 0.324099 2 O px + 31 0.289535 3 C px 7 0.245655 1 O px + 21 0.245655 2 O px 35 0.174831 3 C px + + Vector 12 Occ=2.000000D+00 E=-4.570927D-01 Symmetry=b2 + MO Center= -2.8D-33, -1.5D-17, 8.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.313447 4 C py 58 -0.245296 5 H s + 60 0.245296 6 H s 32 -0.216813 3 C py + 4 0.203452 1 O py 18 0.203452 2 O py + 57 -0.201295 5 H s 59 0.201295 6 H s + 8 0.161203 1 O py 22 0.161203 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.422029D-01 Symmetry=a1 + MO Center= 3.0D-20, -3.0D-16, -3.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.384554 1 O pz 19 0.384554 2 O pz + 9 0.338761 1 O pz 23 0.338761 2 O pz + 48 -0.272520 4 C s 47 0.231152 4 C pz + 33 -0.197721 3 C pz + + Vector 14 Occ=2.000000D+00 E=-3.357205D-01 Symmetry=a2 + MO Center= 2.9D-21, 3.7D-16, -7.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428591 1 O px 17 -0.428591 2 O px + 7 0.391957 1 O px 21 -0.391957 2 O px + + Vector 15 Occ=2.000000D+00 E=-3.220231D-01 Symmetry=b2 + MO Center= 4.4D-23, 7.6D-17, -5.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.315989 1 O py 5 -0.315434 1 O pz + 18 0.315989 2 O py 19 0.315434 2 O pz + 8 0.286127 1 O py 22 0.286127 2 O py + 9 -0.259919 1 O pz 23 0.259919 2 O pz + + Vector 16 Occ=2.000000D+00 E=-2.135046D-01 Symmetry=b1 + MO Center= -6.0D-18, -1.1D-16, 9.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.555237 4 C px 45 0.442033 4 C px + 3 -0.189140 1 O px 7 -0.188665 1 O px + 17 -0.189140 2 O px 21 -0.188665 2 O px + + Vector 17 Occ=0.000000D+00 E= 3.347326D-01 Symmetry=a1 + MO Center= 4.2D-21, -3.5D-16, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.965747 4 C s 58 -1.561097 5 H s + 60 -1.561097 6 H s 51 0.956279 4 C pz + 37 0.243087 3 C pz 47 0.190526 4 C pz + 6 0.168435 1 O s 20 0.168435 2 O s + + Vector 18 Occ=0.000000D+00 E= 3.537075D-01 Symmetry=b1 + MO Center= -2.9D-18, -9.8D-17, 9.9D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.912480 3 C px 49 -0.589613 4 C px + 31 0.497056 3 C px 7 -0.407085 1 O px + 21 -0.407085 2 O px 3 -0.233849 1 O px + 17 -0.233849 2 O px 45 -0.166136 4 C px + + Vector 19 Occ=0.000000D+00 E= 3.796339D-01 Symmetry=b2 + MO Center= -1.6D-23, -1.3D-16, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.894552 4 C py 58 1.903047 5 H s + 60 -1.903047 6 H s 36 -0.543606 3 C py + 46 0.328365 4 C py 6 -0.215107 1 O s + 20 0.215107 2 O s + + Vector 20 Occ=0.000000D+00 E= 5.381204D-01 Symmetry=a1 + MO Center= 2.6D-24, 8.1D-17, 9.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.491787 3 C s 51 2.305042 4 C pz + 48 -1.942274 4 C s 6 -0.901488 1 O s + 20 -0.901488 2 O s 37 0.808113 3 C pz + 8 -0.521020 1 O py 22 0.521020 2 O py + 9 -0.349887 1 O pz 23 -0.349887 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.480782D-01 Symmetry=a1 + MO Center= -5.7D-21, -6.7D-17, -3.7D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.047695 3 C pz 48 -2.545805 4 C s + 51 1.828936 4 C pz 6 1.344833 1 O s + 20 1.344833 2 O s 8 0.836710 1 O py + 22 -0.836710 2 O py 33 0.284671 3 C pz + 30 0.242865 3 C s 34 -0.197226 3 C s + + Vector 22 Occ=0.000000D+00 E= 6.075702D-01 Symmetry=b2 + MO Center= 6.2D-22, -6.6D-16, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.282169 3 C py 6 1.870038 1 O s + 20 -1.870038 2 O s 50 -1.339206 4 C py + 58 -0.814478 5 H s 60 0.814478 6 H s + 9 0.712311 1 O pz 23 -0.712311 2 O pz + 8 0.544995 1 O py 22 0.544995 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.516183D-01 Symmetry=b1 + MO Center= -1.4D-20, 4.6D-18, 4.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.916451 3 C px 31 -0.760856 3 C px + 45 -0.719929 4 C px 49 0.458005 4 C px + + Vector 24 Occ=0.000000D+00 E= 9.223912D-01 Symmetry=a1 + MO Center= -9.3D-18, -1.9D-14, -3.5D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.395648 3 C pz 48 -1.397362 4 C s + 30 0.834023 3 C s 33 -0.521255 3 C pz + 34 -0.504106 3 C s 6 0.446312 1 O s + 20 0.446312 2 O s 47 0.391848 4 C pz + 51 -0.375247 4 C pz 57 0.288811 5 H s + + Vector 25 Occ=0.000000D+00 E= 9.353196D-01 Symmetry=a1 + MO Center= 4.6D-17, 2.6D-15, 8.5D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.623981 3 C pz 34 0.878199 3 C s + 51 0.803556 4 C pz 33 -0.689168 3 C pz + 44 -0.676610 4 C s 30 -0.480770 3 C s + 57 -0.449396 5 H s 59 -0.449396 6 H s + 6 0.271107 1 O s 20 0.271107 2 O s + + Vector 26 Occ=0.000000D+00 E= 9.365995D-01 Symmetry=b1 + MO Center= 5.2D-18, -8.4D-18, 8.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.209707 3 C px 49 -1.175937 4 C px + 45 0.851235 4 C px 31 -0.713120 3 C px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.12519419 + + moments of inertia (a.u.) + ------------------ + 308.075509764824 0.000000000000 0.000000000000 + 0.000000000000 160.856854115460 0.000000000000 + 0.000000000000 0.000000000000 147.218655649364 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 3 C 6 5.25 2.00 0.67 1.78 0.26 0.39 0.15 + 4 C 6 6.84 2.00 0.61 2.03 0.63 1.54 0.03 + 5 H 1 0.96 0.53 0.44 + 6 H 1 0.96 0.53 0.44 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -2.000000 0.000000 30.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 0.615665 0.000000 -0.074642 + + 2 2 0 0 -21.022007 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -28.477123 0.000000 76.665587 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -28.268249 0.000000 93.689036 + + + Parallel integral file used 13 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + GEPOL cavity + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 o 0.000000 -2.099853 -1.353996 0.000000 0.000159 -0.000020 + 2 o 0.000000 2.099853 -1.353996 0.000000 -0.000159 -0.000020 + 3 c 0.000000 0.000000 -0.130641 0.000000 0.000000 0.000071 + 4 c 0.000000 0.000000 2.531748 0.000000 0.000000 -0.000043 + 5 h 0.000000 -1.748640 3.591326 0.000000 -0.000012 0.000006 + 6 h 0.000000 1.748640 3.591326 0.000000 0.000012 0.000006 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.12 | 0.17 | + ---------------------------------------- + | WALL | 0.12 | 0.17 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 6 -226.75887358 -6.0D-07 0.00013 0.00005 0.00040 0.00092 48.2 + ok ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.28602 -0.00013 + 2 Stretch 2 3 1.28602 -0.00013 + 3 Stretch 3 4 1.40888 -0.00003 + 4 Stretch 4 5 1.08196 0.00001 + 5 Stretch 4 6 1.08196 0.00001 + 6 Bend 1 3 2 119.55064 -0.00008 + 7 Bend 1 3 4 120.22468 0.00004 + 8 Bend 2 3 4 120.22468 0.00004 + 9 Bend 3 4 5 121.21351 -0.00000 + 10 Bend 3 4 6 121.21351 -0.00000 + 11 Bend 5 4 6 117.57297 0.00000 + 12 Torsion 1 3 4 5 0.00000 0.00000 + 13 Torsion 1 3 4 6 180.00000 0.00000 + 14 Torsion 2 3 4 5 180.00000 0.00000 + 15 Torsion 2 3 4 6 0.00000 0.00000 + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 6 -226.75887358 -6.0D-07 0.00013 0.00005 0.00040 0.00092 48.2 + ok ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.28602 -0.00013 + 2 Stretch 2 3 1.28602 -0.00013 + 3 Stretch 3 4 1.40888 -0.00003 + 4 Stretch 4 5 1.08196 0.00001 + 5 Stretch 4 6 1.08196 0.00001 + 6 Bend 1 3 2 119.55064 -0.00008 + 7 Bend 1 3 4 120.22468 0.00004 + 8 Bend 2 3 4 120.22468 0.00004 + 9 Bend 3 4 5 121.21351 -0.00000 + 10 Bend 3 4 6 121.21351 -0.00000 + 11 Bend 5 4 6 117.57297 0.00000 + 12 Torsion 1 3 4 5 0.00000 0.00000 + 13 Torsion 1 3 4 6 180.00000 0.00000 + 14 Torsion 2 3 4 5 180.00000 0.00000 + 15 Torsion 2 3 4 6 0.00000 0.00000 + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 o 8.0000 0.00000000 -1.11119428 -0.71650390 + 2 o 8.0000 0.00000000 1.11119428 -0.71650390 + 3 c 6.0000 0.00000000 0.00000000 -0.06913240 + 4 c 6.0000 0.00000000 0.00000000 1.33974366 + 5 h 1.0000 0.00000000 -0.92534051 1.90044813 + 6 h 1.0000 0.00000000 0.92534051 1.90044813 + + Atomic Mass + ----------- + + o 15.994910 + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 104.8521432216 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -0.0746415523 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 4 + + Symmetry unique atoms + + 1 3 4 5 + + + Final and change from initial internal coordinates + -------------------------------------------------- + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Change + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.28602 -0.06882 + 2 Stretch 2 3 1.28602 -0.06882 + 3 Stretch 3 4 1.40888 0.08009 + 4 Stretch 4 5 1.08196 0.00936 + 5 Stretch 4 6 1.08196 0.00936 + 6 Bend 1 3 2 119.55064 8.17046 + 7 Bend 1 3 4 120.22468 -4.08523 + 8 Bend 2 3 4 120.22468 -4.08523 + 9 Bend 3 4 5 121.21351 1.07098 + 10 Bend 3 4 6 121.21351 1.07098 + 11 Bend 5 4 6 117.57297 -2.14195 + 12 Torsion 1 3 4 5 0.00000 0.00000 + 13 Torsion 1 3 4 6 180.00000 0.00000 + 14 Torsion 2 3 4 5 180.00000 0.00000 + 15 Torsion 2 3 4 6 0.00000 0.00000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 3 c | 1 o | 2.43022 | 1.28602 + 3 c | 2 o | 2.43022 | 1.28602 + 4 c | 3 c | 2.66239 | 1.40888 + 5 h | 4 c | 2.04461 | 1.08196 + 6 h | 4 c | 2.04461 | 1.08196 + ------------------------------------------------------------------------------ + number of included internuclear distances: 5 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 1 o | 3 c | 2 o | 119.55 + 1 o | 3 c | 4 c | 120.22 + 2 o | 3 c | 4 c | 120.22 + 3 c | 4 c | 5 h | 121.21 + 3 c | 4 c | 6 h | 121.21 + 5 h | 4 c | 6 h | 117.57 + ------------------------------------------------------------------------------ + number of included internuclear angles: 6 + ============================================================================== + + + + + Task times cpu: 29.3s wall: 29.3s + + + 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 25 33 + current total bytes 0 0 + maximum total bytes 4364216 43733960 + maximum total K-bytes 4365 43734 + maximum total M-bytes 5 44 + + + 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, D. Mejia-Rodriguez, + N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, + J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, A. Woods, W. Ma, + M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, + M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, + 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, 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: 48.2s wall: 48.2s