diff --git a/QA/tests/h2o_core_hole/h2o_core_hole.nw b/QA/tests/h2o_core_hole/h2o_core_hole.nw index fa14e05f57..98341569f9 100644 --- a/QA/tests/h2o_core_hole/h2o_core_hole.nw +++ b/QA/tests/h2o_core_hole/h2o_core_hole.nw @@ -16,17 +16,19 @@ basis H library 6-31g* end -occup 6 0 # single determinant (core-hole) - 1.0 - 2.0 - 2.0 - 2.0 - 2.0 - 0.0 +occup # single determinant (core-hole) + 6 6 + 1.0 0.0 + 1.0 1.0 + 1.0 1.0 + 1.0 1.0 + 1.0 1.0 + 0.0 0.0 end dft + odft + mult 1 xc beckehandh - vectors output core-hole.movecs end task dft diff --git a/QA/tests/h2o_core_hole/h2o_core_hole.out b/QA/tests/h2o_core_hole/h2o_core_hole.out index 19ed75644a..58dce4015c 100644 --- a/QA/tests/h2o_core_hole/h2o_core_hole.out +++ b/QA/tests/h2o_core_hole/h2o_core_hole.out @@ -21,18 +21,20 @@ basis H library 6-31g* end -occup 6 0 # single determinant (core-hole) - 1.0 - 2.0 - 2.0 - 2.0 - 2.0 - 0.0 +occup # single determinant (core-hole) + 6 6 + 1.0 0.0 + 1.0 1.0 + 1.0 1.0 + 1.0 1.0 + 1.0 1.0 + 0.0 0.0 end dft + odft + mult 1 xc beckehandh - vectors output core-hole.movecs end task dft ================================================================================ @@ -50,7 +52,7 @@ task dft Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2010 + Copyright (c) 1994-2012 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -77,13 +79,13 @@ task dft hostname = orion program = ../../../bin/LINUX64/nwchem - date = Mon Jun 4 14:28:03 2012 + date = Wed Mar 6 14:26:24 2013 - compiled = Mon_Jun_04_12:06:48_2012 - source = /home/niri/nwchem/nwchem-trunk + compiled = Wed_Mar_06_14:22:30_2013 + source = /home/niri/nwchem/nwchem-dev nwchem branch = Development - nwchem revision = 22009:22552M - ga revision = 9973 + nwchem revision = 23633 + ga revision = 10143 input = h2o_core_hole.nw prefix = h2o_core_hole. data base = ./h2o_core_hole.db @@ -210,7 +212,7 @@ task dft library name resolved from: environment - library file name is: + library file name is: Basis "ao basis" -> "" (cartesian) ----- @@ -269,7 +271,7 @@ task dft General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 @@ -343,8 +345,22 @@ task dft LUMO = 0.114886 - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b1 4 a1 5 b2 + 6 a1 7 b1 8 b1 9 a1 10 b2 + 11 a1 12 b1 13 a1 14 a1 15 a2 + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ Numbering of irreducible representations: @@ -364,7 +380,7 @@ task dft Integral file = ./h2o_core_hole.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 10692 + Max. records in memory = 2 Max. records in file = 6892 No. of bits per label = 8 No. of bits per value = 64 @@ -373,51 +389,65 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./h2o_core_hole.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 57026 + Max. records in memory = 5 Max. recs in file = 36761 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.57 32573889 - Stack Space remaining (MW): 32.77 32767784 + Heap Space remaining (MW): 32.57 32573877 + Stack Space remaining (MW): 32.77 32767718 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -75.8891635213 -8.51D+01 5.99D-02 4.03D-01 0.1 - Grid integrated density: 9.000001324872 + d= 0,ls=0.0,diis 1 -75.8891634869 -8.51D+01 1.46D-02 1.01D-01 0.1 + 5.41D-02 1.01D-01 + Grid integrated density: 9.000001208857 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -54.4402314906 2.14D+01 1.98D-02 1.12D+01 0.1 - Grid integrated density: 9.000001414034 + d= 0,ls=0.0,diis 2 -55.1949318908 2.07D+01 9.64D-03 3.82D+00 0.2 + 9.18D-03 2.42D+00 + Grid integrated density: 9.000001299377 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -54.8773935896 -4.37D-01 1.47D-02 5.97D+00 0.1 - Grid integrated density: 9.000001498274 + d= 0,ls=0.0,diis 3 -55.6131623545 -4.18D-01 5.61D-03 2.24D+00 0.2 + 4.35D-03 1.30D+00 + Grid integrated density: 9.000001352198 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -55.1146304172 -2.37D-01 2.28D-02 2.93D+00 0.1 - Grid integrated density: 9.000001672802 + d= 0,ls=0.0,diis 4 -55.7871484585 -1.74D-01 1.16D-02 1.42D+00 0.2 + 8.65D-03 8.43D-01 + Grid integrated density: 9.000001496134 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -55.3179619514 -2.03D-01 1.35D-02 3.42D-01 0.2 - Grid integrated density: 9.000001792301 + d= 0,ls=0.0,diis 5 -56.0265787294 -2.39D-01 1.35D-02 3.58D-01 0.2 + 9.22D-03 2.11D-01 + Grid integrated density: 9.000001693342 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 6 -55.3448574198 -2.69D-02 1.38D-03 2.99D-03 0.2 - Grid integrated density: 9.000001780440 + d= 0,ls=0.0,diis 6 -56.1080172647 -8.14D-02 1.04D-03 1.59D-03 0.2 + 7.58D-04 1.16D-03 + Grid integrated density: 9.000001677550 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 7 -55.3450967667 -2.39D-04 1.82D-04 7.02D-05 0.2 - Grid integrated density: 9.000001782140 + Resetting Diis + d= 0,ls=0.0,diis 7 -56.1084366548 -4.19D-04 1.78D-04 3.96D-05 0.2 + 9.29D-05 1.77D-05 + Grid integrated density: 9.000001776155 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 8 -55.3451023511 -5.58D-06 2.64D-06 4.95D-09 0.2 - Grid integrated density: 9.000001782139 + d= 0,ls=0.0,diis 8 -56.1084452554 -8.60D-06 3.75D-05 1.31D-06 0.3 + 4.18D-05 1.14D-06 + Grid integrated density: 9.000001775407 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 9 -55.3451023518 -6.86D-10 3.42D-07 1.63D-10 0.2 + d= 0,ls=0.0,diis 9 -56.1084453964 -1.41D-07 1.96D-05 7.30D-07 0.3 + 1.72D-05 5.85D-07 + Grid integrated density: 9.000001775793 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 10 -56.1084456232 -2.27D-07 1.73D-06 1.74D-09 0.3 + 3.12D-06 8.78D-09 - Total DFT energy = -55.345102351821 - One electron energy = -95.317544068168 - Coulomb energy = 37.235363117370 - Exchange-Corr. energy = -6.460119841221 + Total DFT energy = -56.108445623172 + One electron energy = -95.295074957405 + Coulomb energy = 37.219997994963 + Exchange-Corr. energy = -7.230567100928 Nuclear repulsion energy = 9.197198440198 - Numeric. integr. density = 9.000001782139 + Numeric. integr. density = 9.000001775793 - Total iterative time = 0.1s + Total iterative time = 0.2s @@ -426,129 +456,266 @@ File balance: exchanges= 0 moved= 0 time= 0.0 irrep alpha beta -------- -------- -------- - a1 2.5 2.5 + a1 3.0 2.0 a2 0.0 0.0 b1 1.0 1.0 b2 1.0 1.0 - DFT Final Molecular Orbital Analysis - ------------------------------------ + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-2.158382D+01 Symmetry=a1 - MO Center= -2.1D-18, -8.1D-21, 1.2D-01, r^2= 1.4D-02 + Vector 1 Occ=1.000000D+00 E=-2.302318D+01 Symmetry=a1 + MO Center= 5.7D-19, -1.0D-20, 1.2D-01, r^2= 1.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 1.002173 1 O s + 1 1.007048 1 O s - Vector 2 Occ=2.000000D+00 E=-1.725827D+00 Symmetry=a1 - MO Center= -3.5D-18, 4.6D-35, -5.4D-02, r^2= 4.2D-01 + Vector 2 Occ=1.000000D+00 E=-1.761791D+00 Symmetry=a1 + MO Center= -4.8D-17, 1.4D-17, -4.6D-02, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.583390 1 O s 6 0.500775 1 O s - 1 -0.223340 1 O s + 2 0.603460 1 O s 6 0.519838 1 O s + 1 -0.221666 1 O s - Vector 3 Occ=2.000000D+00 E=-1.162534D+00 Symmetry=b1 - MO Center= -6.9D-18, -4.2D-18, -2.6D-02, r^2= 5.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.185504D+00 Symmetry=b1 + MO Center= 6.1D-17, -3.4D-19, -1.6D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.690662 1 O px 7 0.220921 1 O px - 16 -0.192268 2 H s 18 0.192268 3 H s + 3 0.713184 1 O px 7 0.207970 1 O px + 16 -0.182774 2 H s 18 0.182774 3 H s - Vector 4 Occ=2.000000D+00 E=-1.040538D+00 Symmetry=a1 - MO Center= 6.2D-17, 8.4D-18, 2.1D-01, r^2= 4.6D-01 + Vector 4 Occ=1.000000D+00 E=-1.068881D+00 Symmetry=a1 + MO Center= 8.9D-17, -3.4D-17, 2.1D-01, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.730772 1 O pz 6 0.265233 1 O s - 9 0.254140 1 O pz 2 0.194258 1 O s + 5 0.750836 1 O pz 6 0.263967 1 O s + 9 0.235335 1 O pz 2 0.190759 1 O s - Vector 5 Occ=2.000000D+00 E=-9.826229D-01 Symmetry=b2 - MO Center= -4.4D-17, 6.1D-18, 9.8D-02, r^2= 4.1D-01 + Vector 5 Occ=1.000000D+00 E=-1.011753D+00 Symmetry=b2 + MO Center= 1.1D-16, 2.9D-17, 9.9D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.802784 1 O py 8 0.315932 1 O py + 4 0.818821 1 O py 8 0.294245 1 O py - Vector 6 Occ=0.000000D+00 E=-2.398055D-01 Symmetry=a1 - MO Center= 3.9D-15, 4.7D-18, -6.6D-01, r^2= 2.1D+00 + Vector 6 Occ=0.000000D+00 E=-2.456843D-01 Symmetry=a1 + MO Center= 0.0D+00, 2.1D-18, -6.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.084923 1 O s 17 -0.872899 2 H s - 19 -0.872899 3 H s 9 -0.296420 1 O pz - 5 -0.293540 1 O pz 2 0.207326 1 O s - 16 -0.175352 2 H s 18 -0.175352 3 H s + 6 1.073069 1 O s 17 -0.864612 2 H s + 19 -0.864612 3 H s 5 -0.292242 1 O pz + 9 -0.280098 1 O pz 2 0.211342 1 O s + 16 -0.179731 2 H s 18 -0.179731 3 H s - Vector 7 Occ=0.000000D+00 E=-1.668602D-01 Symmetry=b1 - MO Center= -2.8D-15, 6.6D-20, -5.6D-01, r^2= 2.2D+00 + Vector 7 Occ=0.000000D+00 E=-1.727398D-01 Symmetry=b1 + MO Center= 4.4D-16, -2.4D-34, -5.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.105450 2 H s 19 -1.105450 3 H s - 7 0.511061 1 O px 3 0.452112 1 O px - 16 0.218535 2 H s 18 -0.218535 3 H s + 17 1.088596 2 H s 19 -1.088596 3 H s + 7 0.480474 1 O px 3 0.450398 1 O px + 16 0.223290 2 H s 18 -0.223290 3 H s - Vector 8 Occ=0.000000D+00 E= 4.500634D-01 Symmetry=a1 - MO Center= -2.8D-15, 3.9D-17, 3.5D-01, r^2= 1.4D+00 + Vector 8 Occ=0.000000D+00 E= 4.338117D-01 Symmetry=b2 + MO Center= 1.9D-17, 3.9D-20, 1.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.988522 1 O pz 5 -0.811711 1 O pz - 17 0.458125 2 H s 19 0.458125 3 H s - 16 -0.310718 2 H s 18 -0.310718 3 H s + 8 1.116740 1 O py 4 -0.815828 1 O py - Vector 9 Occ=0.000000D+00 E= 4.503034D-01 Symmetry=b2 - MO Center= 1.0D-16, 2.5D-19, 1.1D-01, r^2= 1.3D+00 + Vector 9 Occ=0.000000D+00 E= 4.341962D-01 Symmetry=a1 + MO Center= -8.6D-16, -5.6D-17, 3.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.110809 1 O py 4 -0.831613 1 O py + 9 1.019289 1 O pz 5 -0.800011 1 O pz + 17 0.461567 2 H s 19 0.461567 3 H s + 16 -0.289658 2 H s 18 -0.289658 3 H s - Vector 10 Occ=0.000000D+00 E= 4.848546D-01 Symmetry=b1 - MO Center= 2.9D-15, -1.2D-17, -2.8D-01, r^2= 1.8D+00 + Vector 10 Occ=0.000000D+00 E= 4.863502D-01 Symmetry=b1 + MO Center= 1.3D-15, 3.1D-33, -3.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -0.898990 2 H s 19 0.898990 3 H s - 16 0.810561 2 H s 18 -0.810561 3 H s - 12 0.367989 1 O dxz 3 0.268539 1 O px + 17 0.945714 2 H s 19 -0.945714 3 H s + 16 -0.804272 2 H s 18 0.804272 3 H s + 12 -0.368132 1 O dxz 3 -0.297372 1 O px - Vector 11 Occ=0.000000D+00 E= 5.815294D-01 Symmetry=a1 - MO Center= -2.4D-15, -2.6D-17, -2.7D-01, r^2= 1.6D+00 + Vector 11 Occ=0.000000D+00 E= 5.805039D-01 Symmetry=a1 + MO Center= -5.5D-15, 1.9D-18, -2.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.207105 1 O s 16 0.758035 2 H s - 18 0.758035 3 H s 2 -0.743697 1 O s - 17 -0.635231 2 H s 19 -0.635231 3 H s - 9 0.504324 1 O pz 13 -0.299370 1 O dyy - 15 -0.192193 1 O dzz + 6 1.255486 1 O s 2 -0.761681 1 O s + 16 0.755782 2 H s 18 0.755782 3 H s + 17 -0.658266 2 H s 19 -0.658266 3 H s + 9 0.465574 1 O pz 13 -0.295724 1 O dyy + 15 -0.187651 1 O dzz - Vector 12 Occ=0.000000D+00 E= 6.522361D-01 Symmetry=b1 - MO Center= -2.0D-15, -2.9D-17, 1.6D-01, r^2= 1.7D+00 + Vector 12 Occ=0.000000D+00 E= 6.368892D-01 Symmetry=b1 + MO Center= 5.7D-15, 6.6D-31, 1.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.799227 1 O px 17 0.987184 2 H s - 19 -0.987184 3 H s 3 -0.835065 1 O px + 7 1.811810 1 O px 17 0.962007 2 H s + 19 -0.962007 3 H s 3 -0.806821 1 O px - Vector 13 Occ=0.000000D+00 E= 8.642551D-01 Symmetry=a1 - MO Center= 2.9D-15, 5.4D-17, -3.4D-01, r^2= 1.5D+00 + Vector 13 Occ=0.000000D+00 E= 8.606477D-01 Symmetry=a1 + MO Center= -4.2D-17, 1.3D-17, -3.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 3.656614 1 O s 2 -1.477084 1 O s - 9 -1.003530 1 O pz 17 -0.792860 2 H s - 19 -0.792860 3 H s 10 -0.647798 1 O dxx - 16 -0.377495 2 H s 18 -0.377495 3 H s - 15 -0.345492 1 O dzz 5 0.260730 1 O pz + 6 3.625848 1 O s 2 -1.462119 1 O s + 9 -1.000178 1 O pz 17 -0.778759 2 H s + 19 -0.778759 3 H s 10 -0.643063 1 O dxx + 16 -0.394117 2 H s 18 -0.394117 3 H s + 15 -0.335992 1 O dzz 5 0.248798 1 O pz - Vector 14 Occ=0.000000D+00 E= 1.405136D+00 Symmetry=a1 - MO Center= 1.1D-16, -5.5D-17, 1.8D-01, r^2= 6.2D-01 + Vector 14 Occ=0.000000D+00 E= 1.403937D+00 Symmetry=a1 + MO Center= -2.9D-17, -8.4D-17, 1.8D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.008292 1 O dzz 10 -0.572156 1 O dxx - 13 -0.369675 1 O dyy 6 -0.288168 1 O s - 9 0.172734 1 O pz + 15 1.007818 1 O dzz 10 -0.572435 1 O dxx + 13 -0.370165 1 O dyy 6 -0.287644 1 O s + 9 0.173254 1 O pz - Vector 15 Occ=0.000000D+00 E= 1.417317D+00 Symmetry=a2 - MO Center= -6.4D-16, 1.1D-16, 1.2D-01, r^2= 6.1D-01 + Vector 15 Occ=0.000000D+00 E= 1.416023D+00 Symmetry=a2 + MO Center= -2.1D-16, 8.8D-17, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.989448D+01 Symmetry=a1 + MO Center= -1.1D-18, 1.1D-20, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.994762 1 O s + + Vector 2 Occ=1.000000D+00 E=-1.685352D+00 Symmetry=a1 + MO Center= -1.4D-17, -2.2D-18, -6.5D-02, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.558679 1 O s 6 0.470587 1 O s + 1 -0.225848 1 O s + + Vector 3 Occ=1.000000D+00 E=-1.142396D+00 Symmetry=b1 + MO Center= -1.4D-17, 9.9D-37, -3.6D-02, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.666504 1 O px 7 0.235002 1 O px + 16 -0.201903 2 H s 18 0.201903 3 H s + + Vector 4 Occ=1.000000D+00 E=-1.013879D+00 Symmetry=a1 + MO Center= 8.7D-19, 1.4D-33, 2.2D-01, r^2= 4.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.708889 1 O pz 9 0.275227 1 O pz + 6 0.262799 1 O s 2 0.198067 1 O s + + Vector 5 Occ=1.000000D+00 E=-9.558541D-01 Symmetry=b2 + MO Center= 7.7D-17, 6.7D-18, 9.7D-02, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.784924 1 O py 8 0.339477 1 O py + + Vector 6 Occ=0.000000D+00 E=-2.324231D-01 Symmetry=a1 + MO Center= 5.6D-17, 4.6D-19, -6.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.095778 1 O s 17 -0.881938 2 H s + 19 -0.881938 3 H s 9 -0.313222 1 O pz + 5 -0.292907 1 O pz 2 0.202680 1 O s + 16 -0.169966 2 H s 18 -0.169966 3 H s + + Vector 7 Occ=0.000000D+00 E=-1.606074D-01 Symmetry=b1 + MO Center= -1.1D-16, -2.3D-33, -5.6D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.123532 2 H s 19 -1.123532 3 H s + 7 0.544639 1 O px 3 0.452020 1 O px + 16 0.213557 2 H s 18 -0.213557 3 H s + + Vector 8 Occ=0.000000D+00 E= 4.676196D-01 Symmetry=a1 + MO Center= -6.2D-17, -7.8D-18, 3.2D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.946475 1 O pz 5 -0.821487 1 O pz + 17 0.456079 2 H s 19 0.456079 3 H s + 16 -0.340296 2 H s 18 -0.340296 3 H s + + Vector 9 Occ=0.000000D+00 E= 4.687445D-01 Symmetry=b2 + MO Center= 8.0D-17, 1.5D-22, 1.1D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.103845 1 O py 4 -0.848491 1 O py + + Vector 10 Occ=0.000000D+00 E= 4.818386D-01 Symmetry=b1 + MO Center= 2.1D-15, 4.7D-17, -2.5D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.853215 2 H s 19 0.853215 3 H s + 16 0.814272 2 H s 18 -0.814272 3 H s + 12 0.368677 1 O dxz 3 0.238908 1 O px + 7 0.185582 1 O px + + Vector 11 Occ=0.000000D+00 E= 5.825755D-01 Symmetry=a1 + MO Center= -1.7D-15, 8.1D-19, -2.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.155130 1 O s 16 0.756938 2 H s + 18 0.756938 3 H s 2 -0.723443 1 O s + 17 -0.605593 2 H s 19 -0.605593 3 H s + 9 0.553584 1 O pz 13 -0.305703 1 O dyy + 15 -0.199400 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 6.704322D-01 Symmetry=b1 + MO Center= -2.0D-16, -2.5D-17, 1.3D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.780963 1 O px 17 1.007129 2 H s + 19 -1.007129 3 H s 3 -0.863261 1 O px + + Vector 13 Occ=0.000000D+00 E= 8.676457D-01 Symmetry=a1 + MO Center= -4.3D-16, 7.0D-17, -3.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.690685 1 O s 2 -1.493003 1 O s + 9 -1.006952 1 O pz 17 -0.809653 2 H s + 19 -0.809653 3 H s 10 -0.654821 1 O dxx + 15 -0.356820 1 O dzz 16 -0.356170 2 H s + 18 -0.356170 3 H s 5 0.275734 1 O pz + + Vector 14 Occ=0.000000D+00 E= 1.402465D+00 Symmetry=a1 + MO Center= 1.3D-18, 6.9D-17, 1.8D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.008958 1 O dzz 10 -0.571271 1 O dxx + 13 -0.369483 1 O dyy 6 -0.289616 1 O s + 9 0.172538 1 O pz + + Vector 15 Occ=0.000000D+00 E= 1.414661D+00 Symmetry=a2 + MO Center= -1.1D-16, -3.8D-17, 1.2D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 1 O dxy + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 9 8 10 + overlap 1.000 0.999 0.999 0.999 0.999 0.999 0.999 0.999 0.997 0.996 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.998 0.995 0.999 1.000 1.000 1.000 1.000 1.000 0.999 + + -------------------------- + Expectation value of S2: + -------------------------- + = 1.0082 (Exact = 0.0000) + + center of mass -------------- x = 0.00000000 y = 0.00000000 z = 0.09751021 @@ -564,24 +731,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -4.500000 -4.500000 10.000000 + 0 0 0 0 1.000000 -5.000000 -4.000000 10.000000 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 -1.085598 -0.542799 -0.542799 0.000000 + 1 0 0 1 -1.085217 -0.680969 -0.404249 0.000000 - 2 2 0 0 -0.938120 -2.513960 -2.513960 4.089800 + 2 2 0 0 -0.949034 -2.409657 -2.629178 4.089800 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 -3.887130 -1.943565 -1.943565 0.000000 + 2 0 2 0 -3.895548 -1.882949 -2.012599 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -2.684542 -2.322630 -2.322630 1.960718 + 2 0 0 2 -2.694071 -2.270841 -2.383949 1.960718 Parallel integral file used 4 records with 0 large values - Task times cpu: 0.2s wall: 1.5s + Task times cpu: 0.3s wall: 1.2s NWChem Input Module @@ -598,11 +765,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 215 215 1914 526 720 0 0 0 -number of processes/call 1.61e+00 1.34e+00 1.51e+00 0.00e+00 0.00e+00 -bytes total: 1.33e+06 3.79e+05 6.05e+05 0.00e+00 0.00e+00 0.00e+00 -bytes remote: 5.01e+05 8.69e+04 2.52e+05 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 66440 bytes +calls: 502 502 4860 1063 1764 0 0 0 +number of processes/call 1.52e+00 1.36e+00 1.47e+00 0.00e+00 0.00e+00 +bytes total: 3.10e+06 8.83e+05 1.27e+06 0.00e+00 0.00e+00 0.00e+00 +bytes remote: 1.17e+06 1.85e+05 5.73e+05 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 113400 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks @@ -614,7 +781,7 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 24 49 current total bytes 0 0 - maximum total bytes 1552760 22510328 + maximum total bytes 1552992 22510856 maximum total K-bytes 1553 22511 maximum total M-bytes 2 23 @@ -634,19 +801,19 @@ MA usage statistics: 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, F. Aquino, S. Hirata, M. T. Hackler, J. Mullin, P. Nichols, - R. Peverati, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, - J. Nieplocha, V. Tipparaju, M. Krishnan, 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. + 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, F. Aquino, S. Hirata, M. T. Hackler, K. Lopata, + J. Mullin, P. Nichols, R. Peverati, Y. Zhao, P.-D. Fan, R. J. Harrison, + M. Dupuis, 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: 0.2s wall: 2.8s + Total times cpu: 0.3s wall: 2.4s