diff --git a/QA/tests/ch4-scf-dft-prop/ch4-scf-dft-prop.nw b/QA/tests/ch4-scf-dft-prop/ch4-scf-dft-prop.nw new file mode 100644 index 0000000000..9d26d82f1e --- /dev/null +++ b/QA/tests/ch4-scf-dft-prop/ch4-scf-dft-prop.nw @@ -0,0 +1,37 @@ +echo + +start ch4-scf-dft-prop + +title "ch4-scf-dft-prop" + +charge 0 + +geometry units angstroms print xyz noautosym noautoz +C -0.00004123 -0.00001603 -0.00002409 +H -0.36397008 -0.99322791 0.26583687 +H -0.36331325 0.26737285 -0.99306317 +H -0.36311927 0.72685692 0.72766535 +H 1.09044119 -0.00098669 -0.00041538 +end + +basis + * library 6-311G** +end + +task scf + +dft + xc b3lyp + iterations 500 + direct +end + +property + shielding +end + +cosmo + dielec 3.9 +end + +task dft property diff --git a/QA/tests/ch4-scf-dft-prop/ch4-scf-dft-prop.out b/QA/tests/ch4-scf-dft-prop/ch4-scf-dft-prop.out new file mode 100644 index 0000000000..275399bed7 --- /dev/null +++ b/QA/tests/ch4-scf-dft-prop/ch4-scf-dft-prop.out @@ -0,0 +1,1223 @@ + argument 1 = ch4-scf-dft-prop.nw + + + +============================== echo of input deck ============================== +echo + +start ch4-scf-dft-prop + +title "ch4-scf-dft-prop" + +charge 0 + +geometry units angstroms print xyz noautosym noautoz +C -0.00004123 -0.00001603 -0.00002409 +H -0.36397008 -0.99322791 0.26583687 +H -0.36331325 0.26737285 -0.99306317 +H -0.36311927 0.72685692 0.72766535 +H 1.09044119 -0.00098669 -0.00041538 +end + +basis + * library 6-311G** +end + +task scf + +dft + xc b3lyp + iterations 500 + direct +end + +property + shielding +end + +cosmo + dielec 3.9 +end + +task dft property +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.3 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2013 + 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 = orion + program = ../../../bin/LINUX64/nwchem + date = Thu Jul 25 11:22:39 2013 + + compiled = Thu_Jul_25_07:58:04_2013 + source = /home/niri/nwchem/nwchem-trunk + nwchem branch = Development + nwchem revision = 24145 + ga revision = 10395 + input = ch4-scf-dft-prop.nw + prefix = ch4-scf-dft-prop. + data base = ./ch4-scf-dft-prop.db + status = startup + nproc = 4 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107201 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428802 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + ch4-scf-dft-prop + ---------------- + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.00002035 -0.00000793 -0.00001200 + 2 H 1.0000 -0.36394920 -0.99321981 0.26584896 + 3 H 1.0000 -0.36329237 0.26738095 -0.99305108 + 4 H 1.0000 -0.36309839 0.72686502 0.72767744 + 5 H 1.0000 1.09046207 -0.00097859 -0.00040329 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 13.4274238297 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + XYZ format geometry + ------------------- + 5 + geometry + C -0.00002035 -0.00000793 -0.00001200 + H -0.36394920 -0.99321981 0.26584896 + H -0.36329237 0.26738095 -0.99305108 + H -0.36309839 0.72686502 0.72767744 + H 1.09046207 -0.00097859 -0.00040329 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H | 1 C | 2.06110 | 1.09069 + 3 H | 1 C | 2.06109 | 1.09068 + 4 H | 1 C | 2.06119 | 1.09073 + 5 H | 1 C | 2.06071 | 1.09048 + ------------------------------------------------------------------------------ + number of included internuclear distances: 4 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 C | 3 H | 109.51 + 2 H | 1 C | 4 H | 109.46 + 2 H | 1 C | 5 H | 109.45 + 3 H | 1 C | 4 H | 109.46 + 3 H | 1 C | 5 H | 109.45 + 4 H | 1 C | 5 H | 109.49 + ------------------------------------------------------------------------------ + number of included internuclear angles: 6 + ============================================================================== + + + + library name resolved from: environment + library file name is: + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * 6-311G** on all atoms + + + Basis "ao basis" -> "ao basis" (cartesian) + ----- + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 4.56324000E+03 0.001967 + 1 S 6.82024000E+02 0.015231 + 1 S 1.54973000E+02 0.076127 + 1 S 4.44553000E+01 0.260801 + 1 S 1.30290000E+01 0.616462 + 1 S 1.82773000E+00 0.221006 + + 2 S 2.09642000E+01 0.114660 + 2 S 4.80331000E+00 0.919999 + 2 S 1.45933000E+00 -0.003031 + + 3 P 2.09642000E+01 0.040249 + 3 P 4.80331000E+00 0.237594 + 3 P 1.45933000E+00 0.815854 + + 4 S 4.83456000E-01 1.000000 + + 5 P 4.83456000E-01 1.000000 + + 6 S 1.45585000E-01 1.000000 + + 7 P 1.45585000E-01 1.000000 + + 8 D 6.26000000E-01 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.38650000E+01 0.025494 + 1 S 5.09479000E+00 0.190373 + 1 S 1.15879000E+00 0.852161 + + 2 S 3.25840000E-01 1.000000 + + 3 S 1.02741000E-01 1.000000 + + 4 P 7.50000000E-01 1.000000 + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-311G** 8 19 4s3p1d + H 6-311G** 4 6 3s1p + + + NWChem SCF Module + ----------------- + + + ch4-scf-dft-prop + + + + ao basis = "ao basis" + functions = 43 + atoms = 5 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./ch4-scf-dft-prop.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-311G** 8 19 4s3p1d + H 6-311G** 4 6 3s1p + + + + Forming initial guess at 0.2s + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -39.66778975 + + Non-variational initial energy + ------------------------------ + + Total energy = -40.244489 + 1-e energy = -78.258351 + 2-e energy = 24.586438 + HOMO = -0.520120 + LUMO = 0.090438 + + + Starting SCF solution at 0.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = ./ch4-scf-dft-prop.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 5 Max. records in file = 3960 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.515D+04 #integrals = 4.575D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 4 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -40.1965658368 4.04D-01 2.29D-01 0.2 + 2 -40.2077254523 1.18D-01 3.09D-02 0.3 + 3 -40.2089111249 3.68D-03 1.97D-03 0.3 + 4 -40.2089128476 1.25D-05 4.67D-06 0.4 + + + Final RHF results + ------------------ + + Total SCF energy = -40.208912847646 + One-electron energy = -79.704499476571 + Two-electron energy = 26.068162799260 + Nuclear repulsion energy = 13.427423829665 + + Time for solution = 0.2s + + + Final eigenvalues + ----------------- + + 1 + 1 -11.2084 + 2 -0.9424 + 3 -0.5445 + 4 -0.5445 + 5 -0.5443 + 6 0.1582 + 7 0.2370 + 8 0.2370 + 9 0.2370 + 10 0.4269 + 11 0.4271 + 12 0.4271 + 13 0.7455 + 14 0.8116 + 15 0.8116 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-9.423630D-01 + MO Center= 1.7D-04, -1.4D-05, -1.2D-05, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.424013 1 C s 10 0.264972 1 C s + 2 -0.169629 1 C s + + Vector 3 Occ=2.000000D+00 E=-5.445205D-01 + MO Center= -1.8D-01, -1.7D-01, -1.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.223389 3 H s 21 -0.220996 2 H s + 9 -0.216829 1 C pz 8 0.203924 1 C py + + Vector 4 Occ=2.000000D+00 E=-5.445061D-01 + MO Center= 2.1D-01, 1.6D-01, 1.6D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.253146 1 C px 39 0.231610 5 H s + 33 -0.211922 4 H s 11 0.166575 1 C px + 3 0.160610 1 C px + + Vector 5 Occ=2.000000D+00 E=-5.443230D-01 + MO Center= -3.0D-02, 1.2D-02, 2.1D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.181117 1 C py 9 0.177099 1 C pz + 33 0.170816 4 H s 21 -0.159263 2 H s + 7 0.156625 1 C px 27 -0.154675 3 H s + + Vector 6 Occ=0.000000D+00 E= 1.582315D-01 + MO Center= 1.3D-04, 1.6D-05, 3.2D-05, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.314501 1 C s 22 -0.814654 2 H s + 28 -0.814651 3 H s 34 -0.814639 4 H s + 40 -0.814665 5 H s + + Vector 7 Occ=0.000000D+00 E= 2.369647D-01 + MO Center= -5.6D-01, -5.4D-01, -5.8D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 -1.938628 3 H s 22 1.904679 2 H s + 13 -0.813741 1 C pz 12 0.791656 1 C py + 27 0.171196 3 H s 21 -0.168198 2 H s + + Vector 8 Occ=0.000000D+00 E= 2.369729D-01 + MO Center= -4.8D-02, 7.5D-01, 7.6D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 2.283679 4 H s 40 -1.298471 5 H s + 12 -0.678668 1 C py 13 -0.660993 1 C pz + 11 0.625536 1 C px 22 -0.514622 2 H s + 28 -0.470906 3 H s 33 -0.201593 4 H s + + Vector 9 Occ=0.000000D+00 E= 2.369990D-01 + MO Center= 6.1D-01, -2.1D-01, -1.8D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.964116 5 H s 22 -1.283860 2 H s + 28 -1.249371 3 H s 11 -0.947297 1 C px + 34 0.569405 4 H s 12 -0.448885 1 C py + 13 -0.435580 1 C pz 39 -0.173403 5 H s + + Vector 10 Occ=0.000000D+00 E= 4.269250D-01 + MO Center= -1.4D-02, 9.0D-03, 3.7D-03, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.942128 1 C px 12 0.886197 1 C py + 13 0.871614 1 C pz 39 -0.838405 5 H s + 21 0.810048 2 H s 27 0.793310 3 H s + 33 -0.764912 4 H s + + Vector 11 Occ=0.000000D+00 E= 4.270559D-01 + MO Center= -1.3D-01, -1.5D-01, -1.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.244786 1 C px 33 1.159820 4 H s + 39 -1.108264 5 H s 12 -0.694677 1 C py + 13 -0.638614 1 C pz + + Vector 12 Occ=0.000000D+00 E= 4.270736D-01 + MO Center= 1.5D-01, 1.4D-01, 1.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 -1.141249 3 H s 13 -1.127038 1 C pz + 21 1.128083 2 H s 12 1.081525 1 C py + + Vector 13 Occ=0.000000D+00 E= 7.455403D-01 + MO Center= -5.9D-04, 8.2D-05, 9.2D-05, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.259434 1 C s 21 -1.147458 2 H s + 27 -1.147436 3 H s 33 -1.147531 4 H s + 39 -1.147571 5 H s 6 0.599006 1 C s + 22 0.276270 2 H s 28 0.276308 3 H s + 34 0.276581 4 H s 40 0.273189 5 H s + + Vector 14 Occ=0.000000D+00 E= 8.115808D-01 + MO Center= -1.3D-01, 9.2D-02, 1.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.458643 4 H s 12 -1.163045 1 C py + 13 -1.134881 1 C pz 22 -0.979576 2 H s + 28 -0.943155 3 H s 8 0.716550 1 C py + 9 0.699200 1 C pz 33 -0.480992 4 H s + 40 0.464560 5 H s 11 -0.441823 1 C px + + Vector 15 Occ=0.000000D+00 E= 8.116489D-01 + MO Center= -1.7D-01, -1.6D-01, -1.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 -1.462095 3 H s 22 1.433169 2 H s + 13 -1.202348 1 C pz 12 1.179295 1 C py + 9 0.740709 1 C pz 8 -0.726506 1 C py + 27 0.482155 3 H s 21 -0.472615 2 H s + 5 0.181956 1 C pz 4 -0.178467 1 C py + + + center of mass + -------------- + x = -0.00001428 y = -0.00000556 z = -0.00000842 + + moments of inertia (a.u.) + ------------------ + 11.418401800215 0.002326888034 0.002324645652 + 0.002326888034 11.415077966295 0.002323959112 + 0.002324645652 0.002323959112 11.414974103243 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.36 1.10 0.89 0.60 0.70 1.55 0.50 0.98 0.04 + 2 H 1 0.91 0.26 0.52 0.10 0.03 + 3 H 1 0.91 0.26 0.52 0.10 0.03 + 4 H 1 0.91 0.26 0.52 0.10 0.03 + 5 H 1 0.91 0.26 0.52 0.10 0.03 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 0.000000 10.000000 + + 1 1 0 0 0.000128 0.000000 0.000000 + 1 0 1 0 -0.000006 0.000000 0.000000 + 1 0 0 1 -0.000002 0.000000 0.000000 + + 2 2 0 0 -6.263047 0.000000 5.661524 + 2 1 1 0 -0.000721 0.000000 -0.002309 + 2 1 0 1 -0.000715 0.000000 -0.002307 + 2 0 2 0 -6.262389 0.000000 5.664822 + 2 0 1 1 -0.000810 0.000000 -0.002306 + 2 0 0 2 -6.262345 0.000000 5.664925 + + +------------------------------------------------------------ +EAF file 0: "./ch4-scf-dft-prop.aoints.0" size=524288 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 1 8 0 0 0 + data(b): 5.24e+05 4.19e+06 0.00e+00 0.00e+00 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + Parallel integral file used 12 records with 0 large values + + + Task times cpu: 0.4s wall: 1.6s + + + NWChem Input Module + ------------------- + + + NWChem Property Module + ---------------------- + + + ch4-scf-dft-prop + + itol2e modified to match energy + convergence criterion. + + NWChem DFT Module + ----------------- + + + ch4-scf-dft-prop + + + + --------------- + -cosmo- solvent + --------------- + dielectric constant -eps- = 3.90 + charge screening approach = 1 + screen = (eps-1)/(eps ) = 0.74359 + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- high level = 3 + -bem- from -octahedral- + solvent radius (ang.) = 0.500 + atomic radii = + -------------- + 1 6.000 2.000 + 2 1.000 1.300 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.00003846 -0.00001498 -0.00002268 2.000 + 2 -0.68776426 -1.87691329 0.50238168 1.300 + 3 -0.68652303 0.50527673 -1.87659444 1.300 + 4 -0.68615647 1.37357572 1.37511096 1.300 + 5 2.06067451 -0.00184927 -0.00076211 1.300 + number of segments per atom = 32 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 23, 65 ) 65 + 2 ( 11, 35 ) 35 + 3 ( 11, 35 ) 35 + 4 ( 15, 38 ) 38 + 5 ( 16, 36 ) 36 + number of -cosmo- surface points = 76 + molecular surface = 49.417 angstrom**2 + molecular volume = 27.370 angstrom**3 + G(cav/disp) = 1.107 kcal/mol + ...... end of -cosmo- initialization ...... + + + Caching 1-el integrals + itol2e modified to match energy + convergence criterion. + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 500 + This is a Direct SCF calculation. + AO basis - number of functions: 43 + number of shells: 24 + Convergence on energy requested: 1.00D-07 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 70 7.0 590 + H 0.35 60 8.0 590 + Grid pruning is: on + Number of quadrature shells: 310 + Spatial weights used: Erf1 + + 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 500 iters 500 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 16 + 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: -39.66778975 + + Non-variational initial energy + ------------------------------ + + Total energy = -40.244489 + 1-e energy = -78.258351 + 2-e energy = 24.586438 + HOMO = -0.520120 + LUMO = 0.090438 + + Time after variat. SCF: 0.5 + Time prior to 1st pass: 0.5 + + Grid_pts file = ./ch4-scf-dft-prop.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 18 Max. recs in file = 21126 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.88 12883555 + Stack Space remaining (MW): 13.11 13106826 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + COSMO gas phase + d= 0,ls=0.0,diis 1 -40.5223670642 -5.39D+01 4.47D-03 1.70D-01 1.0 + d= 0,ls=0.0,diis 2 -40.5330747997 -1.07D-02 1.71D-03 1.01D-02 1.4 + d= 0,ls=0.0,diis 3 -40.5330630353 1.18D-05 9.39D-04 9.95D-03 1.9 + d= 0,ls=0.0,diis 4 -40.5342527274 -1.19D-03 2.10D-05 2.57D-06 2.3 + d= 0,ls=0.0,diis 5 -40.5342531103 -3.83D-07 2.04D-06 3.20D-08 2.8 + d= 0,ls=0.0,diis 6 -40.5342531147 -4.35D-09 7.02D-08 3.33D-11 3.2 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.88 12883237 + Stack Space remaining (MW): 13.11 13106826 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + COSMO solvation phase + d= 0,ls=0.0,diis 1 -40.5346867076 -4.34D-04 3.21D-04 3.84D-05 3.7 + d= 0,ls=0.0,diis 2 -40.5346947903 -8.08D-06 5.26D-05 2.13D-05 4.2 + d= 0,ls=0.0,diis 3 -40.5346970589 -2.27D-06 2.31D-05 2.27D-06 4.6 + d= 0,ls=0.0,diis 4 -40.5346973500 -2.91D-07 1.36D-06 3.69D-09 5.1 + d= 0,ls=0.0,diis 5 -40.5346973505 -4.38D-10 2.22D-07 3.00D-10 5.6 + + + Total DFT energy = -40.534697350469 + One electron energy = -79.810994592260 + Coulomb energy = 32.781744047669 + Exchange-Corr. energy = -6.908768667702 + Nuclear repulsion energy = 13.427423829665 + + Numeric. integr. density = 10.000000303851 + + Total iterative time = 5.1s + + + COSMO solvation results + ----------------------- + + gas phase energy = -40.5342531147 + sol phase energy = -40.5346973505 + (electrostatic) solvation energy = 0.0004442358 ( 0.28 kcal/mol) + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.015113D+01 + MO Center= -2.0D-05, -7.7D-06, -1.2D-05, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.563594 1 C s 2 0.459462 1 C s + + Vector 2 Occ=2.000000D+00 E=-6.933253D-01 + MO Center= 3.0D-04, 2.9D-04, 3.0D-04, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.441445 1 C s 10 0.274954 1 C s + 2 -0.170475 1 C s + + Vector 3 Occ=2.000000D+00 E=-3.919777D-01 + MO Center= 2.0D-01, 1.5D-01, 1.5D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.250229 1 C px 39 0.212042 5 H s + 33 -0.190481 4 H s 3 0.176107 1 C px + 11 0.174030 1 C px 38 0.156530 5 H s + + Vector 4 Occ=2.000000D+00 E=-3.918818D-01 + MO Center= -1.7D-01, -1.6D-01, -1.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.208048 1 C pz 8 0.204833 1 C py + 27 0.203427 3 H s 21 -0.199424 2 H s + 26 0.150449 3 H s + + Vector 5 Occ=2.000000D+00 E=-3.917505D-01 + MO Center= -3.6D-02, 1.3D-02, 2.5D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.179636 1 C py 9 0.174337 1 C pz + 33 0.157614 4 H s 7 0.150213 1 C px + + Vector 6 Occ=0.000000D+00 E= 5.512938D-02 + MO Center= 1.3D-03, 2.4D-03, 2.4D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.116959 1 C s 34 -0.761572 4 H s + 22 -0.757496 2 H s 28 -0.757506 3 H s + 40 -0.760699 5 H s 6 0.174322 1 C s + + Vector 7 Occ=0.000000D+00 E= 1.283484D-01 + MO Center= -1.2D-01, 6.9D-01, 6.9D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 2.107940 4 H s 40 -1.076453 5 H s + 12 -0.679318 1 C py 13 -0.679879 1 C pz + 11 0.556452 1 C px 22 -0.517266 2 H s + 28 -0.517110 3 H s + + Vector 8 Occ=0.000000D+00 E= 1.284605D-01 + MO Center= 6.3D-01, -1.8D-01, -1.9D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.855795 5 H s 28 -1.129823 3 H s + 22 -1.123675 2 H s 11 -0.961435 1 C px + 13 -0.395810 1 C pz 34 0.394258 4 H s + 12 -0.392018 1 C py 3 -0.150086 1 C px + + Vector 9 Occ=0.000000D+00 E= 1.285571D-01 + MO Center= -5.1D-01, -5.1D-01, -5.1D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.753641 2 H s 28 -1.749739 3 H s + 12 0.786686 1 C py 13 -0.784298 1 C pz + + Vector 10 Occ=0.000000D+00 E= 2.805861D-01 + MO Center= -1.5D-01, 4.0D-02, 3.7D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.216442 1 C px 39 -1.211866 5 H s + 21 0.692441 2 H s 27 0.680011 3 H s + 12 0.429229 1 C py 13 0.419635 1 C pz + 40 0.297606 5 H s 22 -0.171301 2 H s + 28 -0.168243 3 H s 33 -0.161639 4 H s + + Vector 11 Occ=0.000000D+00 E= 2.806939D-01 + MO Center= 1.1D-01, 1.1D-01, 1.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.101686 2 H s 27 -1.106818 3 H s + 12 0.962262 1 C py 13 -0.959698 1 C pz + 22 -0.269003 2 H s 28 0.270237 3 H s + + Vector 12 Occ=0.000000D+00 E= 2.809659D-01 + MO Center= 4.3D-02, -1.5D-01, -1.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.343337 4 H s 13 -0.863446 1 C pz + 12 -0.855771 1 C py 11 0.602671 1 C px + 39 -0.599508 5 H s 27 -0.374165 3 H s + 21 -0.366354 2 H s 34 -0.329655 4 H s + + Vector 13 Occ=0.000000D+00 E= 5.383282D-01 + MO Center= 1.3D-04, 1.8D-06, 1.6D-05, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.043794 2 H s 27 1.043768 3 H s + 33 1.043398 4 H s 39 1.044453 5 H s + 10 -0.719823 1 C s 6 -0.700846 1 C s + 22 -0.360166 2 H s 28 -0.360199 3 H s + 34 -0.361826 4 H s 40 -0.359729 5 H s + + Vector 14 Occ=0.000000D+00 E= 5.942141D-01 + MO Center= 7.4D-02, -3.7D-02, -2.5D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 -1.327006 5 H s 11 1.233353 1 C px + 22 1.133753 2 H s 28 1.089211 3 H s + 12 0.951043 1 C py 13 0.917099 1 C pz + 34 -0.898882 4 H s 7 -0.660457 1 C px + 8 -0.509055 1 C py 9 -0.490884 1 C pz + + Vector 15 Occ=0.000000D+00 E= 5.942622D-01 + MO Center= -1.8D-01, -1.8D-01, -1.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 -1.600012 3 H s 22 1.574126 2 H s + 12 1.280918 1 C py 13 -1.274696 1 C pz + 8 -0.685678 1 C py 9 0.682354 1 C pz + 27 0.412451 3 H s 21 -0.405785 2 H s + 4 -0.201101 1 C py 5 0.200125 1 C pz + + + center of mass + -------------- + x = -0.00001428 y = -0.00000556 z = -0.00000842 + + moments of inertia (a.u.) + ------------------ + 11.418401800215 0.002326888034 0.002324645652 + 0.002326888034 11.415077966295 0.002323959112 + 0.002324645652 0.002323959112 11.414974103243 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 -0.000397 -0.000199 -0.000199 0.000000 + 1 0 1 0 -0.001753 -0.000876 -0.000876 0.000000 + 1 0 0 1 -0.001746 -0.000873 -0.000873 0.000000 + + 2 2 0 0 -6.280616 -5.971070 -5.971070 5.661524 + 2 1 1 0 -0.000163 0.001073 0.001073 -0.002309 + 2 1 0 1 -0.000158 0.001075 0.001075 -0.002307 + 2 0 2 0 -6.278432 -5.971627 -5.971627 5.664822 + 2 0 1 1 -0.001421 0.000443 0.000443 -0.002306 + 2 0 0 2 -6.278400 -5.971662 -5.971662 5.664925 + + + ----------------------------------------- + Chemical Shielding Tensors (GIAO, in ppm) + ----------------------------------------- + + NWChem CPHF Module + ------------------ + + + + --------------- + -cosmo- solvent + --------------- + dielectric constant -eps- = 3.90 + charge screening approach = 1 + screen = (eps-1)/(eps ) = 0.74359 + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- high level = 3 + -bem- from -octahedral- + solvent radius (ang.) = 0.500 + atomic radii = + -------------- + 1 6.000 2.000 + 2 1.000 1.300 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.00003846 -0.00001498 -0.00002268 2.000 + 2 -0.68776426 -1.87691329 0.50238168 1.300 + 3 -0.68652303 0.50527673 -1.87659444 1.300 + 4 -0.68615647 1.37357572 1.37511096 1.300 + 5 2.06067451 -0.00184927 -0.00076211 1.300 + number of segments per atom = 32 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 23, 65 ) 65 + 2 ( 11, 35 ) 35 + 3 ( 11, 35 ) 35 + 4 ( 15, 38 ) 38 + 5 ( 16, 36 ) 36 + number of -cosmo- surface points = 76 + molecular surface = 49.417 angstrom**2 + molecular volume = 27.370 angstrom**3 + G(cav/disp) = 1.107 kcal/mol + ...... end of -cosmo- initialization ...... + + + scftype = RHF + nclosed = 5 + nopen = 0 + variables = 190 + # of vectors = 3 + tolerance = 0.10D-03 + level shift = 0.00D+00 + max iterations = 50 + max subspace = 30 + + SCF residual: 1.563817032061178E-006 + + +Iterative solution of linear equations + No. of variables 190 + No. of equations 3 + Maximum subspace 30 + Iterations 50 + Convergence 1.0D-04 + Start time 13.4 + + + iter nsub residual time + ---- ------ -------- --------- + 1 3 1.06D-01 15.7 + 2 6 2.30D-03 18.5 + 3 9 2.94D-05 20.8 + + Wrote CPHF data to ./ch4-scf-dft-prop.shieldcphf + + Calc. par tensor-> nonrel + Atom: 1 C + Diamagnetic + 248.6538 -0.0087 -0.0086 + -0.0087 248.6470 0.0219 + -0.0086 0.0219 248.6471 + + Paramagnetic + -57.1700 0.0137 0.0144 + 0.0137 -57.1080 0.0406 + 0.0144 0.0406 -57.1076 + + Total Shielding Tensor + 191.4838 0.0051 0.0058 + 0.0051 191.5390 0.0625 + 0.0058 0.0625 191.5395 + + isotropic = 191.5208 + anisotropy = 0.1222 + + Principal Components and Axis System + 1 2 3 + 191.6023 191.4834 191.4768 + + 1 0.0646 0.9951 0.0753 + 2 0.7040 -0.0989 0.7033 + 3 0.7072 0.0076 -0.7069 + + + + Atom: 2 H + Diamagnetic + 27.3359 3.8379 -1.0277 + 3.8379 36.4009 -2.7983 + -1.0277 -2.7983 26.6765 + + Paramagnetic + 2.4102 -1.1204 0.3012 + -1.1204 -0.2325 0.8185 + 0.3012 0.8185 2.5992 + + Total Shielding Tensor + 29.7461 2.7175 -0.7264 + 2.7175 36.1684 -1.9799 + -0.7264 -1.9799 29.2757 + + isotropic = 31.7301 + anisotropy = 8.9435 + + Principal Components and Axis System + 1 2 3 + 37.6924 28.7508 28.7470 + + 1 0.3337 0.8807 0.3363 + 2 0.9108 -0.3932 0.1258 + 3 -0.2430 -0.2643 0.9333 + + + + Atom: 3 H + Diamagnetic + 27.3309 -1.0317 3.8303 + -1.0317 26.6852 -2.8140 + 3.8303 -2.8140 36.3974 + + Paramagnetic + 2.4117 0.3024 -1.1181 + 0.3024 2.5967 0.8230 + -1.1181 0.8230 -0.2315 + + Total Shielding Tensor + 29.7426 -0.7293 2.7122 + -0.7293 29.2819 -1.9910 + 2.7122 -1.9910 36.1659 + + isotropic = 31.7301 + anisotropy = 8.9435 + + Principal Components and Axis System + 1 2 3 + 37.6925 28.7509 28.7470 + + 1 0.3331 0.8821 0.3331 + 2 -0.2445 -0.2604 0.9340 + 3 0.9107 -0.3926 0.1289 + + + + Atom: 4 H + Diamagnetic + 27.3480 -2.8000 -2.8031 + -2.8000 31.5548 5.6131 + -2.8031 5.6131 31.5673 + + Paramagnetic + 2.4120 0.8188 0.8197 + 0.8188 1.1853 -1.6405 + 0.8197 -1.6405 1.1817 + + Total Shielding Tensor + 29.7599 -1.9812 -1.9835 + -1.9812 32.7401 3.9726 + -1.9835 3.9726 32.7490 + + isotropic = 31.7497 + anisotropy = 8.9349 + + Principal Components and Axis System + 1 2 3 + 37.7063 28.7719 28.7709 + + 1 -0.3327 0.0070 0.9430 + 2 0.6665 0.7092 0.2299 + 3 0.6672 -0.7049 0.2406 + + + + Atom: 5 H + Diamagnetic + 38.5740 -0.0131 -0.0065 + -0.0131 25.9507 0.0028 + -0.0065 0.0028 25.9507 + + Paramagnetic + -0.8690 0.0041 0.0022 + 0.0041 2.8203 -0.0036 + 0.0022 -0.0036 2.8203 + + Total Shielding Tensor + 37.7050 -0.0090 -0.0043 + -0.0090 28.7710 -0.0009 + -0.0043 -0.0009 28.7710 + + isotropic = 31.7490 + anisotropy = 8.9341 + + Principal Components and Axis System + 1 2 3 + 37.7050 28.7718 28.7701 + + 1 1.0000 -0.0004 0.0011 + 2 -0.0010 -0.7033 0.7109 + 3 -0.0005 0.7109 0.7033 + + + + + Task times cpu: 15.7s wall: 19.5s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 813 813 1.93e+05 2497 7.31e+04 124 0 1064 +number of processes/call 1.02e+00 1.71e+00 1.10e+00 2.87e+00 0.00e+00 +bytes total: 3.80e+07 3.50e+06 2.46e+07 3.87e+05 0.00e+00 8.51e+03 +bytes remote: 1.30e+07 1.23e+06 8.76e+06 -5.14e+05 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 230016 bytes + +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 29 47 + current total bytes 0 0 + maximum total bytes 2637048 22511656 + maximum total K-bytes 2638 22512 + maximum total M-bytes 3 23 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS & CONTRIBUTORS + ---------------------- + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, J. Mullin, P. Nichols, + R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, 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. Kendall, J. A. Nichols, + K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, + D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, + M. Gutowski, A. Hess, J. Jaffe, B. 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. Wong, Z. Zhang. + + Total times cpu: 16.1s wall: 21.3s