diff --git a/QA/tests/h2o_opt/README b/QA/tests/h2o_opt/README index 56524975dd..13ec524c24 100644 --- a/QA/tests/h2o_opt/README +++ b/QA/tests/h2o_opt/README @@ -1,25 +1,30 @@ Constraint optimization ======================= -This input runs 3 calculations on the water molecule. In all 3 calculations +This input runs 4 calculations on the water molecule. In all 4 calculations one OH bond length is constraint, the other one is optimized as well as the bond angle. However the geometries are specified slightly differently: -h2o_c1: The symmetry option is used to turn all symmetry off. - The resulting calculation works as it should. +h2o_c1: The symmetry option is used to turn all symmetry off. + The resulting calculation works as it should. -h2o_c2v: The input geometry is symmetric but the constraint is asymmetric - and autosym is not turned off. - The resulting calculation optimizes everything even the constraint - bondlength. THIS IS WRONG!!! +h2o_c2v: The input geometry is symmetric but the constraint is asymmetric + and autosym is not turned off. + The code now correctly finds Cs symmetry and completes the + optimization is performed correctly. -h2o_cs: The input geometry is asymmetric otherwise everything is the same - as with the h2o_c2v geometry. - The resulting calculation correctly sees the two bondlengths as - different and applies the constraints in the correct way. +h2o_cs: The input geometry is asymmetric otherwise everything is the same + as with the h2o_c2v geometry. + The resulting calculation correctly sees the two bondlengths as + different and applies the constraints in the correct way. -If correct then all three calculations should arrive at the same answer. -At the moment they do not. The baseline in this directory has been manually -constructed by copying the geometry optimization output for the h2o_c1 -geometry to replace the incorrect results for the h2o_c2v geometry. At the -moment this is the best guess for what the correct output should look like. +h2o_cart: The input geometry is specified using Cartesian coordinates and + the constraints are imposed using the geometry adjust; zcoord; + mechanism. + The code detects Cs symmetry correctly also in this case and + completes the geometry optimization correctly. + +If correct then all four calculations should arrive at the same answer, +following the same optimization path. Making the auto-symmetry code aware +of any constraints on the geometry fixed the optimization problems we had +before. diff --git a/QA/tests/h2o_opt/h2o_opt.nw b/QA/tests/h2o_opt/h2o_opt.nw index 6512b33adb..9fcd68cedc 100644 --- a/QA/tests/h2o_opt/h2o_opt.nw +++ b/QA/tests/h2o_opt/h2o_opt.nw @@ -1,13 +1,6 @@ echo start h2o_opt_dat -# NOTE -# ==== -# -# This test case currently fails, but it should actually complete -# successfully or stop with a helpful error message. See the README -# file for more details. - geometry h2o_c1 units angstroms symmetry c1 zmatrix @@ -38,25 +31,57 @@ end geometry h2o_cs units angstroms zmatrix O - H 1 OH1 - H 1 OH2 2 HOH + H 1 OH1 + H1 1 OH2 2 HOH variables HOH 108.0 - OH1 1.1 + OH1 1.2 constants OH2 1.2 end end +geometry h2o_cart units angstrom + O 0.00000000 0.00000000 -0.14106846 + H -0.97082039 0.00000000 0.56427384 + H 0.97082039 0.00000000 0.56427384 +end + +geometry h2o_cart adjust + zcoord + bond 1 3 1.2 r constant + end +end + + basis * library 6-31G* end +driver + clear +end + set geometry h2o_c1 task scf optimize +driver + clear +end + set geometry h2o_c2v task scf optimize +driver + clear +end + set geometry h2o_cs task scf optimize + +driver + clear +end + +set geometry h2o_cart +task scf optimize diff --git a/QA/tests/h2o_opt/h2o_opt.out b/QA/tests/h2o_opt/h2o_opt.out index eb43116a3f..9c1d2f6b5d 100644 --- a/QA/tests/h2o_opt/h2o_opt.out +++ b/QA/tests/h2o_opt/h2o_opt.out @@ -1,19 +1,12 @@ -All connections between all procs tested: SUCCESS argument 1 = h2o_opt.nw - +All connections between all procs tested: SUCCESS + ============================== echo of input deck ============================== echo start h2o_opt_dat -# NOTE -# ==== -# -# This test case currently fails, but it should actually complete -# successfully or stop with a helpful error message. See the README -# file for more details. - geometry h2o_c1 units angstroms symmetry c1 zmatrix @@ -44,53 +37,85 @@ end geometry h2o_cs units angstroms zmatrix O - H 1 OH1 - H 1 OH2 2 HOH + H 1 OH1 + H1 1 OH2 2 HOH variables HOH 108.0 - OH1 1.1 + OH1 1.2 constants OH2 1.2 end end +geometry h2o_cart units angstrom + O 0.00000000 0.00000000 -0.14106846 + H -0.97082039 0.00000000 0.56427384 + H 0.97082039 0.00000000 0.56427384 +end + +geometry h2o_cart adjust + zcoord + bond 1 3 1.2 r constant + end +end + + basis * library 6-31G* end +driver + clear +end + set geometry h2o_c1 task scf optimize +driver + clear +end + set geometry h2o_c2v task scf optimize +driver + clear +end + set geometry h2o_cs task scf optimize + +driver + clear +end + +set geometry h2o_cart +task scf optimize ================================================================================ - - - Northwest Computational Chemistry Package (NWChem) 6.3 + + + Northwest Computational Chemistry Package (NWChem) 6.5 ------------------------------------------------------ - - + + 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 -------------- @@ -107,19 +132,19 @@ task scf optimize --------------- hostname = arcen - program = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/../bin/LINUX64/nwchem - date = Tue Sep 24 14:10:17 2013 + program = ../../../bin/LINUX64/nwchem + date = Tue Oct 7 13:54:51 2014 - compiled = Tue_Sep_24_14:06:36_2013 - source = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10 + compiled = Tue_Oct_07_13:52:20_2014 + source = /home/d3y133/nwchem-dev/nwchem-newest nwchem branch = Development - nwchem revision = 24582 - ga revision = 10418 + nwchem revision = 26300 + ga revision = 10506 input = h2o_opt.nw prefix = h2o_opt_dat. - data base = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.db + data base = ./h2o_opt_dat.db status = startup - nproc = 4 + nproc = 1 time left = -1s @@ -127,53 +152,53 @@ task scf optimize Memory information ------------------ - heap = 13107201 doubles = 100.0 Mbytes - stack = 13107201 doubles = 100.0 Mbytes + heap = 13107200 doubles = 100.0 Mbytes + stack = 13107197 doubles = 100.0 Mbytes global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428802 doubles = 400.0 Mbytes + total = 52428797 doubles = 400.0 Mbytes verify = yes hardfail = no Directory information --------------------- - - 0 permanent = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir - 0 scratch = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir - - - - + + 0 permanent = . + 0 scratch = . + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "h2o_c1" by 1.889725989 (inverse scale = 0.529177249) Turning off AUTOSYM since SYMMETRY directive was detected! - - - + + + Geometry "h2o_c1" -> "" ----------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.11412678 0.00000000 -0.08291796 2 H 1.0000 -0.11412678 0.00000000 1.11708204 3 H 1.0000 1.02714104 0.00000000 -0.45373835 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 7.3282379250 @@ -182,7 +207,7 @@ task scf optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Z-matrix (user) @@ -191,14 +216,14 @@ task scf optimize Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch OH1 2 1 1.20000 2*Stretch OH2 3 1 1.20000 3 Bend HOH 3 1 2 108.00000 - - + + XYZ format geometry ------------------- 3 @@ -206,31 +231,31 @@ task scf optimize O -0.11412678 0.00000000 -0.08291796 H -0.11412678 0.00000000 1.11708204 H 1.02714104 0.00000000 -0.45373835 - + Scaling coordinates for geometry "h2o_c2v" by 1.889725989 (inverse scale = 0.529177249) - C2V symmetry detected - - + CS symmetry detected + + Geometry "h2o_c2v" -> " " ------------------------------ - + 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 0.00000000 -0.14106846 - 2 H 1.0000 -0.97082039 0.00000000 0.56427384 - 3 H 1.0000 0.97082039 0.00000000 0.56427384 - + 1 O 8.0000 -0.14106846 -0.00000000 0.00000000 + 2 H 1.0000 0.56427384 -0.97082039 0.00000000 + 3 H 1.0000 0.56427384 0.97082039 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 7.3282379250 @@ -239,19 +264,19 @@ task scf optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 2 - + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 3 + Symmetry unique atoms - - 1 2 - + + 1 2 3 + Z-matrix (user) @@ -260,67 +285,68 @@ task scf optimize Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch OH1 2 1 1.20000 2*Stretch OH2 3 1 1.20000 3 Bend HOH 3 1 2 108.00000 - - + + XYZ format geometry ------------------- 3 h2o_c2v - O 0.00000000 0.00000000 -0.14106846 - H -0.97082039 0.00000000 0.56427384 - H 0.97082039 0.00000000 0.56427384 - + O -0.14106846 -0.00000000 0.00000000 + H 0.56427384 -0.97082039 0.00000000 + H 0.56427384 0.97082039 0.00000000 + Scaling coordinates for geometry "h2o_cs" by 1.889725989 (inverse scale = 0.529177249) CS symmetry detected - - + + Geometry "h2o_cs" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.13347837 -0.02292327 0.00000000 - 2 H 1.0000 0.60712127 -0.83625726 0.00000000 - 3 H 1.0000 0.46070568 1.01964343 0.00000000 - + 1 O 8.0000 -0.14106846 -0.00000000 0.00000000 + 2 H 1.0000 0.56427384 -0.97082039 0.00000000 + 3 H1 1.0000 0.56427384 0.97082039 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + H1 1.007825 + - - Effective nuclear repulsion energy (a.u.) 7.6606592457 + Effective nuclear repulsion energy (a.u.) 7.3282379250 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 3 - + Symmetry unique atoms - + 1 2 3 - + Z-matrix (user) @@ -329,25 +355,159 @@ task scf optimize Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- - 1 Stretch OH1 2 1 1.10000 + 1 Stretch OH1 2 1 1.20000 2*Stretch OH2 3 1 1.20000 3 Bend HOH 3 1 2 108.00000 - - + + XYZ format geometry ------------------- 3 h2o_cs - O -0.13347837 -0.02292327 0.00000000 - H 0.60712127 -0.83625726 0.00000000 - H 0.46070568 1.01964343 0.00000000 + O -0.14106846 -0.00000000 0.00000000 + H 0.56427384 -0.97082039 0.00000000 + H1 0.56427384 0.97082039 0.00000000 + - library name resolved from: environment - library file name is: - + Scaling coordinates for geometry "h2o_cart" by 1.889725989 + (inverse scale = 0.529177249) + + CS symmetry detected + + ------ + auto-z + ------ + + + Geometry "h2o_cart" -> " " + ------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.14106846 0.00000000 0.00000000 + 2 H 1.0000 0.56427384 -0.97082039 0.00000000 + 3 H 1.0000 0.56427384 0.97082039 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 7.3282379508 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 3 + + Symmetry unique atoms + + 1 2 3 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 1.20000 + 2 Stretch 1 3 1.20000 + 3 Bend 2 1 3 108.00000 + + + XYZ format geometry + ------------------- + 3 + h2o_cart + O -0.14106846 0.00000000 0.00000000 + H 0.56427384 -0.97082039 0.00000000 + H 0.56427384 0.97082039 0.00000000 + + + Adjusting existing geometry named h2o_cart + + User specification of redundant internal variables + -------------------------------------------------- + + i j k l value name frz + --- --- --- --- ------------ -------- --- + 1 3 1.200000 r T + + + ------ + auto-z + ------ + + + Geometry "h2o_cart" -> "h2o_cart" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.14106846 -0.00000000 0.00000000 + 2 H 1.0000 0.56427384 -0.97082039 0.00000000 + 3 H 1.0000 0.56427384 0.97082039 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 7.3282379379 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000000110 -0.0000000197 0.0000000000 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1*Stretch r 1 3 1.20000 + 2 Stretch 1 2 1.20000 + 3 Bend 2 1 3 108.00000 + + + XYZ format geometry + ------------------- + 3 + h2o_cart + O -0.14106846 -0.00000000 0.00000000 + H 0.56427384 -0.97082039 0.00000000 + H 0.56427384 0.97082039 0.00000000 + Summary of "ao basis" -> "" (cartesian) @@ -357,12 +517,15 @@ task scf optimize * 6-31G* on all atoms - - + + Deleted DRIVER restart files + + + NWChem Geometry Optimization ---------------------------- - - + + maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -386,41 +549,41 @@ task scf optimize Energy Minimization ------------------- - + Names of Z-matrix variables 1 OH1 2 OH2 3 HOH - + Variables with the same non-blank name are constrained to be equal - + Number of frozen variables = 1 Frozen variables = 2 - + Using diagonal initial Hessian Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 -------- Step 0 -------- - - + + Geometry "geometry" -> "h2o_c1" ------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.11412678 0.00000000 -0.08291796 2 H 1.0000 -0.11412678 0.00000000 1.11708204 3 H 1.0000 1.02714104 0.00000000 -0.45373835 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 7.3282379250 @@ -429,7 +592,7 @@ task scf optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Basis "ao basis" -> "ao basis" (cartesian) ----- O (Oxygen) @@ -442,21 +605,21 @@ task scf optimize 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 - + H (Hydrogen) ------------ Exponent Coefficients @@ -464,9 +627,9 @@ task scf optimize 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" (cartesian) @@ -479,8 +642,8 @@ task scf optimize NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -490,7 +653,7 @@ task scf optimize charge = 0.00 wavefunction = RHF input vectors = atomic - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs use symmetry = F symmetry adapt = F @@ -504,14 +667,14 @@ task scf optimize - Forming initial guess at 1.1s - + Forming initial guess at 0.0s + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -75.75081731 - + Non-variational initial energy ------------------------------ @@ -520,9 +683,9 @@ task scf optimize 2-e energy = 35.736228 HOMO = -0.415525 LUMO = 0.027881 + - - Starting SCF solution at 1.1s + Starting SCF solution at 0.1s @@ -538,33 +701,30 @@ task scf optimize #quartets = 1.540D+03 #integrals = 7.659D+03 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8791657861 8.72D-01 3.99D-01 0.1 - 2 -75.9233873320 2.34D-01 1.39D-01 0.1 - 3 -75.9275276310 5.80D-02 3.20D-02 0.1 - 4 -75.9278874215 1.89D-03 7.72D-04 0.1 - 5 -75.9278877754 9.78D-06 5.17D-06 0.1 + 1 -75.8791657860 8.72D-01 3.99D-01 0.1 + 2 -75.9233873319 2.34D-01 1.39D-01 0.1 + 3 -75.9275276309 5.80D-02 3.20D-02 0.1 + 4 -75.9278874214 1.89D-03 7.72D-04 0.1 + 5 -75.9278877752 9.78D-06 5.17D-06 0.1 Final RHF results ------------------ - Total SCF energy = -75.927887775351 - One-electron energy = -119.592295077548 - Two-electron energy = 36.336169377239 + Total SCF energy = -75.927887775233 + One-electron energy = -119.592295077535 + Two-electron energy = 36.336169377343 Nuclear repulsion energy = 7.328237924958 - Time for solution = 0.1s + Time for solution = 0.0s Final eigenvalues @@ -586,59 +746,59 @@ File balance: exchanges= 0 moved= 0 time= 0.0 13 1.4022 14 2.0765 15 2.0800 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.250098D+00 - MO Center= -2.8D-02, -6.3D-17, -2.0D-02, r^2= 5.3D-01 + MO Center= -2.8D-02, -6.5D-17, -2.0D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.511378 1 O s 2 0.490735 1 O s 1 -0.217990 1 O s - + Vector 3 Occ=2.000000D+00 E=-5.988835D-01 - MO Center= 1.0D-01, -1.6D-18, 7.5D-02, r^2= 1.0D+00 + MO Center= 1.0D-01, 3.0D-18, 7.5D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.380802 1 O pz 3 -0.276669 1 O px 9 0.271273 1 O pz 16 0.206756 2 H s 18 -0.206756 3 H s 7 -0.197091 1 O px 17 0.171529 2 H s 19 -0.171529 3 H s - + Vector 4 Occ=2.000000D+00 E=-5.215889D-01 - MO Center= -4.9D-02, -4.5D-17, -3.6D-02, r^2= 9.0D-01 + MO Center= -4.9D-02, -4.2D-17, -3.6D-02, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.428880 1 O px 7 0.327844 1 O px 5 0.311599 1 O pz 6 -0.258525 1 O s 9 0.238192 1 O pz - + Vector 5 Occ=2.000000D+00 E=-4.882251D-01 - MO Center= -1.0D-01, 3.1D-16, -7.5D-02, r^2= 5.9D-01 + MO Center= -1.0D-01, 2.8D-16, -7.5D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.649346 1 O py 8 0.501328 1 O py - + Vector 6 Occ=0.000000D+00 E= 1.452810D-01 - MO Center= 4.6D-01, 5.9D-18, 3.3D-01, r^2= 2.5D+00 + MO Center= 4.6D-01, -1.4D-17, 3.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.922166 1 O s 17 -0.822330 2 H s 19 -0.822330 3 H s 7 0.403664 1 O px 9 0.293279 1 O pz 3 0.242904 1 O px 5 0.176480 1 O pz - + Vector 7 Occ=0.000000D+00 E= 2.280099D-01 - MO Center= 4.3D-01, -4.7D-18, 3.1D-01, r^2= 2.6D+00 + MO Center= 4.3D-01, 1.1D-17, 3.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.973822 2 H s 19 -0.973822 3 H s 9 -0.583856 1 O pz 7 0.424196 1 O px 5 -0.317589 1 O pz 3 0.230742 1 O px - + Vector 8 Occ=0.000000D+00 E= 9.418224D-01 - MO Center= 4.9D-01, -2.7D-17, 3.5D-01, r^2= 1.9D+00 + MO Center= 4.9D-01, -2.1D-17, 3.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.818471 2 H s 18 0.818471 3 H s @@ -646,18 +806,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 19 -0.770740 3 H s 2 -0.344766 1 O s 3 -0.248279 1 O px 13 -0.186019 1 O dyy 5 -0.180385 1 O pz - + Vector 9 Occ=0.000000D+00 E= 9.530190D-01 - MO Center= 3.6D-01, 2.8D-17, 2.6D-01, r^2= 2.2D+00 + MO Center= 3.6D-01, 2.1D-17, 2.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 -0.886074 2 H s 19 0.886074 3 H s 16 0.835935 2 H s 18 -0.835935 3 H s 5 -0.216824 1 O pz 10 -0.161271 1 O dxx 15 0.161271 1 O dzz 3 0.157532 1 O px - + Vector 10 Occ=0.000000D+00 E= 1.132664D+00 - MO Center= -5.1D-01, -1.2D-15, -3.7D-01, r^2= 1.1D+00 + MO Center= -5.1D-01, -1.4D-15, -3.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.112031 1 O s 2 -1.063369 1 O s @@ -665,24 +825,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 0.380188 1 O pz 10 -0.377738 1 O dxx 15 -0.375208 1 O dzz 13 -0.364923 1 O dyy 9 -0.333114 1 O pz 17 -0.259808 2 H s - + Vector 11 Occ=0.000000D+00 E= 1.167741D+00 - MO Center= -1.1D-01, 9.6D-16, -8.1D-02, r^2= 1.1D+00 + MO Center= -1.1D-01, 1.2D-15, -8.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.041171 1 O py 4 0.956240 1 O py - + Vector 12 Occ=0.000000D+00 E= 1.362147D+00 - MO Center= -2.2D-01, 6.4D-17, -1.6D-01, r^2= 1.2D+00 + MO Center= -2.2D-01, -9.7D-17, -1.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.149523 1 O pz 7 -0.835178 1 O px 5 -0.788096 1 O pz 3 0.572586 1 O px 17 -0.428748 2 H s 19 0.428748 3 H s 16 -0.151422 2 H s 18 0.151422 3 H s - + Vector 13 Occ=0.000000D+00 E= 1.402186D+00 - MO Center= 3.1D-01, 1.2D-16, 2.2D-01, r^2= 1.1D+00 + MO Center= 3.1D-01, 1.8D-16, 2.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.478930 1 O s 2 -1.111258 1 O s @@ -690,20 +850,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 -0.558006 1 O px 15 -0.482553 1 O dzz 17 -0.430086 2 H s 19 -0.430086 3 H s 10 -0.413106 1 O dxx 5 -0.405415 1 O pz - + Vector 14 Occ=0.000000D+00 E= 2.076462D+00 - MO Center= -1.4D-01, -1.0D-16, -1.0D-01, r^2= 6.2D-01 + MO Center= -1.4D-01, -6.6D-17, -1.0D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.488492 1 O dxz 10 0.468512 1 O dxx 13 -0.409762 1 O dyy - + Vector 15 Occ=0.000000D+00 E= 2.079961D+00 - MO Center= -1.1D-01, -1.6D-17, -8.3D-02, r^2= 6.1D-01 + MO Center= -1.1D-01, 2.0D-16, -8.3D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.401259 1 O dyz 11 -1.018074 1 O dxy - + center of mass -------------- @@ -711,10 +871,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 5.538998551481 0.000000000000 1.713699319383 - 0.000000000000 9.964367778361 0.000000000000 - 1.713699319383 0.000000000000 4.425369226880 - + 5.538998551460 0.000000000000 1.713699319360 + 0.000000000000 9.964367778357 0.000000000000 + 1.713699319360 0.000000000000 4.425369226898 + Mulliken analysis of the total density -------------------------------------- @@ -723,32 +883,32 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 8 8.77 2.00 0.92 2.70 0.99 2.12 0.05 2 H 1 0.61 0.37 0.25 3 H 1 0.61 0.37 0.25 - + 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 - + 0 0 0 0 -0.000000 0.000000 10.000000 + 1 1 0 0 0.722181 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 0.524696 0.000000 0.000000 - + 2 2 0 0 -3.856568 0.000000 4.186155 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.954118 0.000000 -1.849229 2 0 2 0 -5.718027 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.236545 0.000000 5.387857 + - - Parallel integral file used 4 records with 0 large values + Parallel integral file used 1 records with 0 large values NWChem Gradients Module ----------------------- - - + + wavefunction = RHF @@ -760,19 +920,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 x y z x y z 1 O -0.215668 0.000000 -0.156692 -0.109623 0.000000 -0.079646 2 H -0.215668 0.000000 2.110979 -0.011706 0.000000 0.131376 - 3 H 1.941015 0.000000 -0.857441 0.121329 0.000000 -0.051731 - + 3 H 1.941015 0.000000 -0.857441 0.121329 -0.000000 -0.051731 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.01 | + | CPU | 0.00 | 0.05 | ---------------------------------------- - | WALL | 0.00 | 0.02 | + | WALL | 0.00 | 0.05 | ---------------------------------------- @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -75.92788778 0.0D+00 0.13138 0.07628 0.00000 0.00000 1.4 +@ 0 -75.92788778 0.0D+00 0.13138 0.07628 0.00000 0.00000 0.2 Internal coordinate gradient before constraints @@ -784,13 +944,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 1.20000 0.13138 2*Stretch OH2 3 1 1.20000 0.13138 3 Bend HOH 3 1 2 108.00000 0.01405 - + Internal coordinate gradient after constraints @@ -800,19 +960,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 1.20000 0.13138 - 2*Stretch OH2 3 1 1.20000 0.00000 + 2*Stretch OH2 3 1 1.20000 -0.00000 3 Bend HOH 3 1 2 108.00000 0.01405 - + Restricting large step in mode 1 eval= 2.3D-01 step=-5.8D-01 new=-3.0D-01 Restricting large step in mode 3 eval= 4.4D-02 step=-3.2D-01 new=-3.0D-01 NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -821,8 +981,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs use symmetry = F symmetry adapt = F @@ -836,7 +996,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 1.4s + Forming initial guess at 0.2s Loading old vectors from job with title : @@ -844,7 +1004,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Starting SCF solution at 1.4s + Starting SCF solution at 0.2s @@ -860,32 +1020,29 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9563150807 2.79D-01 1.06D-01 0.2 - 2 -75.9617716864 9.96D-02 5.08D-02 0.2 - 3 -75.9625365000 6.82D-03 2.66D-03 0.2 - 4 -75.9625416835 2.77D-05 1.40D-05 0.2 + 1 -75.9563150803 2.79D-01 1.06D-01 0.2 + 2 -75.9617716862 9.96D-02 5.08D-02 0.2 + 3 -75.9625364998 6.82D-03 2.66D-03 0.2 + 4 -75.9625416833 2.77D-05 1.40D-05 0.2 Final RHF results ------------------ - Total SCF energy = -75.962541683493 - One-electron energy = -120.645755054186 - Two-electron energy = 36.779488773957 - Nuclear repulsion energy = 7.903724596735 + Total SCF energy = -75.962541683265 + One-electron energy = -120.645755053967 + Two-electron energy = 36.779488770060 + Nuclear repulsion energy = 7.903724600642 - Time for solution = 0.1s + Time for solution = 0.0s Final eigenvalues @@ -907,77 +1064,77 @@ File balance: exchanges= 0 moved= 0 time= 0.0 13 1.4545 14 2.0427 15 2.0667 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.282468D+00 - MO Center= -6.3D-02, -7.0D-17, 6.8D-02, r^2= 5.2D-01 + MO Center= -6.3D-02, -4.4D-17, 6.8D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.490473 1 O s 2 0.483812 1 O s 1 -0.214597 1 O s - + Vector 3 Occ=2.000000D+00 E=-6.255617D-01 - MO Center= 2.5D-02, -4.6D-16, 9.5D-02, r^2= 9.0D-01 + MO Center= 2.5D-02, -6.6D-17, 9.5D-02, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.475553 1 O pz 9 0.315383 1 O pz 16 0.246684 2 H s 17 0.163486 2 H s 18 -0.162871 3 H s - + Vector 4 Occ=2.000000D+00 E=-5.474474D-01 - MO Center= -2.1D-02, 5.4D-16, -8.9D-02, r^2= 8.8D-01 + MO Center= -2.1D-02, 2.3D-17, -8.9D-02, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.484590 1 O px 7 0.367217 1 O px 6 -0.270062 1 O s 18 0.198693 3 H s 5 0.188588 1 O pz 19 0.187609 3 H s 2 -0.152031 1 O s - + Vector 5 Occ=2.000000D+00 E=-4.942733D-01 - MO Center= -1.5D-01, 2.1D-16, -3.3D-02, r^2= 5.9D-01 + MO Center= -1.5D-01, 3.4D-16, -3.3D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647031 1 O py 8 0.503689 1 O py - + Vector 6 Occ=0.000000D+00 E= 1.631210D-01 - MO Center= 7.4D-01, 3.5D-17, 2.1D-02, r^2= 2.2D+00 + MO Center= 7.4D-01, -1.3D-17, 2.1D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 -1.038692 3 H s 6 0.977095 1 O s 17 -0.626167 2 H s 7 0.528378 1 O px 3 0.302578 1 O px - + Vector 7 Occ=0.000000D+00 E= 2.560377D-01 - MO Center= 1.9D-01, 6.7D-17, 7.9D-01, r^2= 2.3D+00 + MO Center= 1.9D-01, -2.5D-18, 7.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.414480 2 H s 19 -0.755100 3 H s 9 -0.678858 1 O pz 6 -0.474111 1 O s 5 -0.325553 1 O pz 7 0.262157 1 O px - + Vector 8 Occ=0.000000D+00 E= 9.333521D-01 - MO Center= 7.7D-01, 1.2D-16, -2.8D-01, r^2= 1.5D+00 + MO Center= 7.7D-01, 3.0D-18, -2.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 -1.151533 3 H s 18 1.091719 3 H s 6 0.463055 1 O s 16 -0.414331 2 H s 17 0.408587 2 H s 3 -0.227861 1 O px 2 -0.188981 1 O s - + Vector 9 Occ=0.000000D+00 E= 1.039063D+00 - MO Center= 9.1D-02, 2.8D-17, 6.7D-01, r^2= 1.3D+00 + MO Center= 9.1D-02, 1.0D-16, 6.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.101203 2 H s 17 -0.889372 2 H s 6 0.870281 1 O s 2 -0.475738 1 O s - 18 0.367592 3 H s 19 -0.364359 3 H s + 18 0.367592 3 H s 19 -0.364360 3 H s 13 -0.237577 1 O dyy 3 -0.228367 1 O px 5 -0.201240 1 O pz 9 -0.195514 1 O pz - + Vector 10 Occ=0.000000D+00 E= 1.131016D+00 - MO Center= -5.6D-01, 1.0D-16, -3.4D-01, r^2= 1.1D+00 + MO Center= -5.6D-01, -3.9D-15, -3.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.972767 1 O s 2 -0.985073 1 O s @@ -985,24 +1142,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 0.435003 1 O pz 15 -0.372763 1 O dzz 9 -0.356887 1 O pz 10 -0.350621 1 O dxx 13 -0.333305 1 O dyy 19 -0.202717 3 H s - + Vector 11 Occ=0.000000D+00 E= 1.165040D+00 - MO Center= -1.6D-01, -6.5D-16, -4.2D-02, r^2= 1.1D+00 + MO Center= -1.6D-01, 4.0D-15, -4.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.039901 1 O py 4 0.957804 1 O py - + Vector 12 Occ=0.000000D+00 E= 1.346638D+00 - MO Center= -2.5D-01, -9.9D-17, -2.0D-03, r^2= 1.3D+00 + MO Center= -2.5D-01, 1.1D-17, -2.0D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.216203 1 O pz 5 -0.832196 1 O pz 7 -0.764849 1 O px 17 -0.737986 2 H s 3 0.550297 1 O px 19 0.473081 3 H s 6 0.379321 1 O s - + Vector 13 Occ=0.000000D+00 E= 1.454526D+00 - MO Center= 2.4D-01, 3.6D-16, 2.2D-01, r^2= 1.2D+00 + MO Center= 2.4D-01, -4.6D-16, 2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.738585 1 O s 2 -1.159917 1 O s @@ -1010,31 +1167,31 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 -0.636732 2 H s 3 -0.543805 1 O px 15 -0.510592 1 O dzz 10 -0.459233 1 O dxx 18 -0.439555 3 H s 16 -0.383828 2 H s - + Vector 14 Occ=0.000000D+00 E= 2.042679D+00 - MO Center= -1.9D-01, -3.4D-16, -6.8D-02, r^2= 6.2D-01 + MO Center= -1.9D-01, -1.1D-16, -6.8D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.552725 1 O dxz 10 0.449084 1 O dxx 13 -0.243060 1 O dyy 15 -0.165937 1 O dzz - + Vector 15 Occ=0.000000D+00 E= 2.066750D+00 - MO Center= -1.6D-01, 5.0D-16, -5.4D-02, r^2= 6.1D-01 + MO Center= -1.6D-01, 4.3D-16, -5.4D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.681657 1 O dyz 11 -0.413940 1 O dxy - + center of mass -------------- - x = -0.16549146 y = 0.00000000 z = -0.00863499 + x = -0.16549147 y = 0.00000000 z = -0.00863500 moments of inertia (a.u.) ------------------ - 4.117542681687 0.000000000000 1.072650976825 - 0.000000000000 8.654144266995 0.000000000000 - 1.072650976825 0.000000000000 4.536601585307 - + 4.117542627040 0.000000000000 1.072650861746 + 0.000000000000 8.654144252224 0.000000000000 + 1.072650861746 0.000000000000 4.536601625184 + Mulliken analysis of the total density -------------------------------------- @@ -1043,27 +1200,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 8 8.80 2.00 0.92 2.75 0.98 2.09 0.06 2 H 1 0.58 0.43 0.15 3 H 1 0.63 0.37 0.26 - + 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 - + 0 0 0 0 -0.000000 0.000000 10.000000 + 1 1 0 0 0.791681 0.000000 -0.593105 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 0.521787 0.000000 0.507895 - + 2 2 0 0 -3.876435 0.000000 4.280567 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.629292 0.000000 -1.237711 2 0 2 0 -5.609124 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.557513 0.000000 4.031190 + - - Parallel integral file used 4 records with 0 large values + Parallel integral file used 1 records with 0 large values Line search: step= 1.00 grad=-4.4D-02 hess= 9.0D-03 energy= -75.962542 mode=downhill @@ -1072,38 +1229,38 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Step 1 -------- - - + + Geometry "geometry" -> "h2o_c1" ------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.20488994 0.00000000 0.02859560 - 2 H 1.0000 0.04205101 0.00000000 0.80431514 - 3 H 1.0000 0.96172640 0.00000000 -0.25248502 - + 1 O 8.0000 -0.20488995 0.00000000 0.02859558 + 2 H 1.0000 0.04205102 0.00000000 0.80431515 + 3 H 1.0000 0.96172640 0.00000000 -0.25248501 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 9.1058489148 + Effective nuclear repulsion energy (a.u.) 9.1058487157 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -1.2006224545 0.0000000000 1.4751105249 - + -1.2006225778 0.0000000000 1.4751102709 + NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -1112,8 +1269,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs use symmetry = F symmetry adapt = F @@ -1127,7 +1284,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 1.7s + Forming initial guess at 0.2s Loading old vectors from job with title : @@ -1135,7 +1292,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Starting SCF solution at 1.7s + Starting SCF solution at 0.2s @@ -1151,32 +1308,29 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9105742007 5.68D-01 2.21D-01 0.3 - 2 -75.9307991286 1.90D-01 9.41D-02 0.3 - 3 -75.9334859544 1.18D-02 5.82D-03 0.3 - 4 -75.9335027629 6.84D-05 3.09D-05 0.3 + 1 -75.9105742202 5.68D-01 2.21D-01 0.2 + 2 -75.9307991425 1.90D-01 9.41D-02 0.2 + 3 -75.9334859675 1.18D-02 5.82D-03 0.2 + 4 -75.9335027760 6.84D-05 3.09D-05 0.2 Final RHF results ------------------ - Total SCF energy = -75.933502762912 - One-electron energy = -122.681593939510 - Two-electron energy = 37.642242261778 - Nuclear repulsion energy = 9.105848914820 + Total SCF energy = -75.933502776014 + One-electron energy = -122.681593603610 + Two-electron energy = 37.642242111913 + Nuclear repulsion energy = 9.105848715683 - Time for solution = 0.1s + Time for solution = 0.0s Final eigenvalues @@ -1198,56 +1352,56 @@ File balance: exchanges= 0 moved= 0 time= 0.0 13 1.5049 14 1.9957 15 2.0329 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.367210D+00 - MO Center= -7.3D-02, -1.0D-16, 2.2D-01, r^2= 4.7D-01 + MO Center= -7.3D-02, -7.4D-17, 2.2D-01, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.472250 1 O s 6 0.418977 1 O s 1 -0.208278 1 O s 16 0.192102 2 H s - + Vector 3 Occ=2.000000D+00 E=-6.753243D-01 - MO Center= -1.1D-01, -7.8D-16, 3.9D-03, r^2= 6.9D-01 + MO Center= -1.1D-01, -1.2D-16, 3.9D-03, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.538302 1 O pz 6 -0.307660 1 O s 9 0.306473 1 O pz 16 0.267366 2 H s - + Vector 4 Occ=2.000000D+00 E=-5.736443D-01 - MO Center= 3.0D-02, 8.3D-16, -3.0D-02, r^2= 9.2D-01 + MO Center= 3.0D-02, 7.1D-17, -3.0D-02, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.497391 1 O px 7 0.375148 1 O px 18 0.242129 3 H s 6 -0.224834 1 O s 19 0.222445 3 H s - + Vector 5 Occ=2.000000D+00 E=-5.069298D-01 - MO Center= -1.9D-01, 3.1D-16, 4.5D-02, r^2= 5.9D-01 + MO Center= -1.9D-01, 3.3D-16, 4.5D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646387 1 O py 8 0.503935 1 O py - + Vector 6 Occ=0.000000D+00 E= 1.605251D-01 - MO Center= 8.2D-01, 7.8D-18, -3.0D-02, r^2= 1.9D+00 + MO Center= 8.2D-01, -5.3D-18, -3.0D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.095422 3 H s 6 -0.964047 1 O s 7 -0.573155 1 O px 17 0.489434 2 H s 3 -0.321154 1 O px - + Vector 7 Occ=0.000000D+00 E= 3.009384D-01 - MO Center= 2.1D-01, -5.6D-18, 1.0D+00, r^2= 2.1D+00 + MO Center= 2.1D-01, -1.3D-17, 1.0D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.006072 2 H s 6 -1.080712 1 O s 19 -0.754048 3 H s 9 -0.719760 1 O pz 5 -0.267094 1 O pz - + Vector 8 Occ=0.000000D+00 E= 9.039649D-01 - MO Center= 7.5D-01, 8.2D-17, -2.5D-01, r^2= 1.4D+00 + MO Center= 7.5D-01, -2.1D-17, -2.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 -1.167084 3 H s 18 1.063024 3 H s @@ -1255,9 +1409,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.365910 1 O pz 3 -0.242021 1 O px 2 -0.214601 1 O s 17 0.189751 2 H s 7 0.183714 1 O px - + Vector 9 Occ=0.000000D+00 E= 1.111748D+00 - MO Center= -4.2D-01, -7.8D-18, -4.0D-01, r^2= 1.3D+00 + MO Center= -4.2D-01, -1.4D-15, -4.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.804376 1 O s 2 -0.993603 1 O s @@ -1265,15 +1419,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 19 -0.403379 3 H s 7 -0.389252 1 O px 16 0.386335 2 H s 13 -0.374746 1 O dyy 15 -0.347347 1 O dzz 3 0.339584 1 O px - + Vector 10 Occ=0.000000D+00 E= 1.161846D+00 - MO Center= -2.0D-01, -8.1D-16, 2.9D-02, r^2= 1.1D+00 + MO Center= -2.0D-01, 1.2D-15, 2.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.039712 1 O py 4 0.958117 1 O py - + Vector 11 Occ=0.000000D+00 E= 1.239697D+00 - MO Center= -2.7D-01, 1.4D-16, 2.0D-01, r^2= 1.1D+00 + MO Center= -2.7D-01, 7.4D-16, 2.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.862099 1 O pz 16 -0.791885 2 H s @@ -1281,19 +1435,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 19 0.505871 3 H s 6 0.490931 1 O s 17 -0.211496 2 H s 18 -0.197866 3 H s 15 -0.169611 1 O dzz - + Vector 12 Occ=0.000000D+00 E= 1.438385D+00 - MO Center= -1.1D-01, 1.4D-16, 5.5D-01, r^2= 1.0D+00 + MO Center= -1.1D-01, 5.6D-17, 5.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.362887 1 O s 17 -1.359668 2 H s 9 0.981627 1 O pz 5 -0.910154 1 O pz - 2 -0.659681 1 O s 16 0.636707 2 H s + 2 -0.659681 1 O s 16 0.636706 2 H s 19 0.332310 3 H s 13 -0.302931 1 O dyy 7 -0.288779 1 O px 10 -0.178604 1 O dxx - + Vector 13 Occ=0.000000D+00 E= 1.504873D+00 - MO Center= 1.4D-01, 8.0D-16, 1.9D-01, r^2= 1.3D+00 + MO Center= 1.4D-01, -1.3D-16, 1.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.157879 1 O s 2 -1.176537 1 O s @@ -1301,31 +1455,31 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.772599 1 O pz 18 -0.577261 3 H s 16 -0.544481 2 H s 10 -0.532551 1 O dxx 15 -0.485116 1 O dzz 3 -0.476710 1 O px - + Vector 14 Occ=0.000000D+00 E= 1.995711D+00 - MO Center= -2.2D-01, 1.4D-16, 1.4D-02, r^2= 6.1D-01 + MO Center= -2.2D-01, 1.2D-16, 1.4D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.461521 1 O dxz 15 -0.487640 1 O dzz 10 0.436294 1 O dxx - + Vector 15 Occ=0.000000D+00 E= 2.032878D+00 - MO Center= -2.1D-01, 4.3D-16, 7.3D-03, r^2= 6.1D-01 + MO Center= -2.1D-01, -4.8D-16, 7.3D-03, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.644425 1 O dyz 11 0.540331 1 O dxy - + center of mass -------------- - x = -0.23771029 y = 0.00000000 z = 0.10634307 + x = -0.23771030 y = 0.00000000 z = 0.10634304 moments of inertia (a.u.) ------------------ - 2.400740327619 0.000000000000 0.631560384884 - 0.000000000000 7.116025368725 0.000000000000 - 0.631560384884 0.000000000000 4.715285041106 - + 2.400740402760 0.000000000000 0.631560200896 + 0.000000000000 7.116025526908 0.000000000000 + 0.631560200896 0.000000000000 4.715285124148 + Mulliken analysis of the total density -------------------------------------- @@ -1334,32 +1488,32 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 8 8.78 2.00 0.92 2.86 0.94 2.00 0.07 2 H 1 0.57 0.54 0.03 3 H 1 0.65 0.38 0.27 - + 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 0.873809 0.000000 -1.200622 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.466854 0.000000 1.475111 - + 0 0 0 0 -0.000000 0.000000 10.000000 + + 1 1 0 0 0.873809 0.000000 -1.200623 + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 0.466854 0.000000 1.475110 + 2 2 0 0 -3.833795 0.000000 4.508558 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 -0.265730 0.000000 -0.913731 + 2 1 0 1 -0.265729 0.000000 -0.913731 2 0 2 0 -5.431128 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.907107 0.000000 2.561214 + - - Parallel integral file used 4 records with 0 large values + Parallel integral file used 1 records with 0 large values NWChem Gradients Module ----------------------- - - + + wavefunction = RHF @@ -1370,20 +1524,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z 1 O -0.387186 0.000000 0.054038 -0.080716 0.000000 0.262545 - 2 H 0.079465 0.000000 1.519935 -0.042529 0.000000 -0.259498 - 3 H 1.817399 0.000000 -0.477128 0.123245 0.000000 -0.003047 - + 2 H 0.079465 0.000000 1.519935 -0.042529 -0.000000 -0.259497 + 3 H 1.817399 0.000000 -0.477127 0.123245 -0.000000 -0.003047 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.01 | + | CPU | 0.00 | 0.05 | ---------------------------------------- - | WALL | 0.00 | 0.02 | + | WALL | 0.00 | 0.05 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -75.93350276 -5.6D-03 0.26017 0.15128 0.27766 0.58929 1.9 +@ 1 -75.93350278 -5.6D-03 0.26017 0.15128 0.27766 0.58929 0.3 Internal coordinate gradient before constraints @@ -1395,13 +1549,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 0.81408 -0.26017 2*Stretch OH2 3 1 1.20000 0.12053 3 Bend HOH 3 1 2 85.88822 -0.03109 - + Internal coordinate gradient after constraints @@ -1411,20 +1565,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 0.81408 -0.26017 2*Stretch OH2 3 1 1.20000 0.00000 3 Bend HOH 3 1 2 85.88822 -0.03109 - + Restricting large step in mode 1 eval= 4.2D-02 step= 4.9D-01 new= 3.0D-01 Restricting large step in mode 2 eval= 5.2D-01 step= 5.0D-01 new= 3.0D-01 Restricting overall step due to large component. alpha= 0.96 NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -1433,8 +1587,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs use symmetry = F symmetry adapt = F @@ -1448,7 +1602,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 2.0s + Forming initial guess at 0.4s Loading old vectors from job with title : @@ -1456,7 +1610,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Starting SCF solution at 2.0s + Starting SCF solution at 0.4s @@ -1472,32 +1626,29 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9578608255 3.92D-01 1.62D-01 0.4 - 2 -75.9673445498 1.29D-01 6.28D-02 0.4 - 3 -75.9685802974 8.67D-03 5.51D-03 0.4 - 4 -75.9685925287 7.02D-05 3.50D-05 0.4 + 1 -75.9578608261 3.92D-01 1.62D-01 0.3 + 2 -75.9673445493 1.29D-01 6.28D-02 0.4 + 3 -75.9685802967 8.67D-03 5.51D-03 0.4 + 4 -75.9685925280 7.02D-05 3.50D-05 0.4 Final RHF results ------------------ - Total SCF energy = -75.968592528715 - One-electron energy = -121.283839713583 - Two-electron energy = 37.050460678166 - Nuclear repulsion energy = 8.264786506703 + Total SCF energy = -75.968592527988 + One-electron energy = -121.283839520420 + Two-electron energy = 37.050460592576 + Nuclear repulsion energy = 8.264786399856 - Time for solution = 0.1s + Time for solution = 0.0s Final eigenvalues @@ -1519,66 +1670,66 @@ File balance: exchanges= 0 moved= 0 time= 0.0 13 1.4746 14 2.0249 15 2.0563 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.305739D+00 - MO Center= -7.1D-02, -1.1D-16, 1.2D-01, r^2= 5.1D-01 + MO Center= -7.1D-02, -9.4D-17, 1.2D-01, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.480028 1 O s 6 0.472147 1 O s 1 -0.212449 1 O s - - Vector 3 Occ=2.000000D+00 E=-6.431206D-01 - MO Center= -1.6D-02, -5.7D-16, 7.1D-02, r^2= 8.2D-01 + + Vector 3 Occ=2.000000D+00 E=-6.431205D-01 + MO Center= -1.6D-02, -8.9D-17, 7.1D-02, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.507008 1 O pz 9 0.320693 1 O pz 16 0.258341 2 H s 6 -0.190305 1 O s 17 0.150269 2 H s - + Vector 4 Occ=2.000000D+00 E=-5.570517D-01 - MO Center= -3.2D-03, 6.5D-16, -8.2D-02, r^2= 8.9D-01 + MO Center= -3.2D-03, 9.4D-17, -8.2D-02, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.497382 1 O px 7 0.376146 1 O px 6 -0.261234 1 O s 18 0.216676 3 H s 19 0.201474 3 H s 2 -0.150344 1 O s - + Vector 5 Occ=2.000000D+00 E=-4.978275D-01 - MO Center= -1.6D-01, 3.3D-16, -8.9D-03, r^2= 5.9D-01 + MO Center= -1.6D-01, 3.5D-16, -8.9D-03, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646130 1 O py 8 0.504545 1 O py - + Vector 6 Occ=0.000000D+00 E= 1.650660D-01 - MO Center= 8.0D-01, 4.6D-17, -3.5D-02, r^2= 2.1D+00 + MO Center= 8.0D-01, -4.0D-17, -3.5D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.083344 3 H s 6 -0.973486 1 O s 7 -0.555332 1 O px 17 0.550770 2 H s 3 -0.314343 1 O px - + Vector 7 Occ=0.000000D+00 E= 2.730512D-01 - MO Center= 1.6D-01, -1.2D-17, 9.2D-01, r^2= 2.1D+00 + MO Center= 1.6D-01, 3.3D-17, 9.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.618703 2 H s 19 -0.706686 3 H s 9 -0.702388 1 O pz 6 -0.695114 1 O s 5 -0.308191 1 O pz 7 0.199374 1 O px - + Vector 8 Occ=0.000000D+00 E= 9.242897D-01 - MO Center= 7.7D-01, 7.0D-17, -2.8D-01, r^2= 1.5D+00 + MO Center= 7.7D-01, 8.5D-17, -2.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 -1.159833 3 H s 18 1.086393 3 H s 6 0.535905 1 O s 16 -0.403070 2 H s 17 0.339903 2 H s 3 -0.228203 1 O px 9 0.214356 1 O pz 2 -0.204987 1 O s - + Vector 9 Occ=0.000000D+00 E= 1.099851D+00 - MO Center= 3.6D-02, -3.9D-16, 2.3D-01, r^2= 1.6D+00 + MO Center= 3.6D-02, -1.0D-16, 2.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.484912 1 O s 16 0.987539 2 H s @@ -1586,9 +1737,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.528016 1 O pz 19 -0.448575 3 H s 13 -0.361280 1 O dyy 18 0.319568 3 H s 10 -0.283080 1 O dxx - + Vector 10 Occ=0.000000D+00 E= 1.138359D+00 - MO Center= -5.4D-01, -7.8D-15, -5.3D-02, r^2= 1.0D+00 + MO Center= -5.4D-01, 3.1D-15, -5.3D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.449543 1 O s 2 -0.677744 1 O s @@ -1596,15 +1747,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 -0.494032 2 H s 5 0.462243 1 O pz 15 -0.359615 1 O dzz 10 -0.241076 1 O dxx 13 -0.195208 1 O dyy 9 -0.170952 1 O pz - + Vector 11 Occ=0.000000D+00 E= 1.164139D+00 - MO Center= -1.7D-01, 8.1D-15, -2.0D-02, r^2= 1.1D+00 + MO Center= -1.7D-01, -3.6D-15, -2.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.039435 1 O py 4 0.958398 1 O py - + Vector 12 Occ=0.000000D+00 E= 1.353340D+00 - MO Center= -2.4D-01, 1.3D-16, 1.4D-01, r^2= 1.3D+00 + MO Center= -2.4D-01, -1.2D-16, 1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.219348 1 O pz 17 -0.950069 2 H s @@ -1612,9 +1763,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 0.649227 1 O s 3 0.502252 1 O px 19 0.475399 3 H s 2 -0.266481 1 O s 16 0.165416 2 H s - + Vector 13 Occ=0.000000D+00 E= 1.474560D+00 - MO Center= 2.1D-01, -7.7D-18, 2.3D-01, r^2= 1.2D+00 + MO Center= 2.1D-01, 3.9D-16, 2.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.898884 1 O s 2 -1.186125 1 O s @@ -1622,31 +1773,31 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 -0.768244 2 H s 3 -0.529981 1 O px 15 -0.511708 1 O dzz 10 -0.485440 1 O dxx 18 -0.487519 3 H s 16 -0.414342 2 H s - + Vector 14 Occ=0.000000D+00 E= 2.024941D+00 - MO Center= -2.0D-01, 5.6D-17, -4.6D-02, r^2= 6.1D-01 + MO Center= -2.0D-01, 2.6D-16, -4.6D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.557302 1 O dxz 10 0.440530 1 O dxx 15 -0.247642 1 O dzz 13 -0.161332 1 O dyy - + Vector 15 Occ=0.000000D+00 E= 2.056270D+00 - MO Center= -1.7D-01, 5.9D-16, -3.7D-02, r^2= 6.1D-01 + MO Center= -1.7D-01, 2.3D-16, -3.7D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.730801 1 O dyz - + center of mass -------------- - x = -0.18922318 y = 0.00000000 z = 0.02692523 + x = -0.18922318 y = 0.00000000 z = 0.02692521 moments of inertia (a.u.) ------------------ - 3.472960944480 0.000000000000 0.887515172412 - 0.000000000000 8.068977837394 0.000000000000 - 0.887515172412 0.000000000000 4.596016892914 - + 3.472961061613 0.000000000000 0.887515107130 + 0.000000000000 8.068977983228 0.000000000000 + 0.887515107130 0.000000000000 4.596016921616 + Mulliken analysis of the total density -------------------------------------- @@ -1655,27 +1806,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 8 8.80 2.00 0.92 2.78 0.97 2.07 0.06 2 H 1 0.56 0.46 0.10 3 H 1 0.63 0.37 0.26 - + 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 - + 0 0 0 0 -0.000000 0.000000 10.000000 + 1 1 0 0 0.817172 0.000000 -0.792741 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 0.511673 0.000000 0.807034 - + 2 2 0 0 -3.858358 0.000000 4.348696 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.505235 0.000000 -1.078855 2 0 2 0 -5.549354 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.691587 0.000000 3.445461 + - - Parallel integral file used 4 records with 0 large values + Parallel integral file used 1 records with 0 large values Line search: step= 0.96 grad=-8.5D-02 hess= 5.0D-02 energy= -75.968593 mode=downhill @@ -1684,38 +1835,38 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Step 2 -------- - - + + Geometry "geometry" -> "h2o_c1" ------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.17833818 0.00000000 -0.01647309 - 2 H 1.0000 -0.00700221 0.00000000 0.91076086 - 3 H 1.0000 0.98422786 0.00000000 -0.31386205 - + 1 O 8.0000 -0.17833818 0.00000000 -0.01647310 + 2 H 1.0000 -0.00700220 0.00000000 0.91076087 + 3 H 1.0000 0.98422786 0.00000000 -0.31386204 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 8.3533619129 + Effective nuclear repulsion energy (a.u.) 8.3533618338 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.8493936315 0.0000000000 0.8789382153 - + -0.8493936955 0.0000000000 0.8789380738 + NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -1724,8 +1875,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs use symmetry = F symmetry adapt = F @@ -1739,7 +1890,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 2.2s + Forming initial guess at 0.4s Loading old vectors from job with title : @@ -1747,7 +1898,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Starting SCF solution at 2.2s + Starting SCF solution at 0.4s @@ -1763,31 +1914,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9679909176 4.22D-02 1.73D-02 0.4 - 2 -75.9681214093 9.26D-04 5.23D-04 0.5 - 3 -75.9681215301 6.38D-06 2.97D-06 0.5 + 1 -75.9679909173 4.22D-02 1.73D-02 0.4 + 2 -75.9681214091 9.26D-04 5.23D-04 0.4 + 3 -75.9681215298 6.38D-06 2.97D-06 0.4 Final RHF results ------------------ - Total SCF energy = -75.968121530092 - One-electron energy = -121.436208739759 - Two-electron energy = 37.114725296783 - Nuclear repulsion energy = 8.353361912885 + Total SCF energy = -75.968121529834 + One-electron energy = -121.436208594448 + Two-electron energy = 37.114725230816 + Nuclear repulsion energy = 8.353361833799 - Time for solution = 0.1s + Time for solution = 0.0s Final eigenvalues @@ -1809,65 +1957,65 @@ File balance: exchanges= 0 moved= 0 time= 0.0 13 1.4795 14 2.0207 15 2.0537 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.311898D+00 - MO Center= -7.3D-02, -1.0D-16, 1.3D-01, r^2= 5.1D-01 + MO Center= -7.3D-02, -9.1D-17, 1.3D-01, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.479139 1 O s 6 0.467141 1 O s 1 -0.211933 1 O s - + Vector 3 Occ=2.000000D+00 E=-6.469401D-01 - MO Center= -2.7D-02, -6.0D-16, 6.4D-02, r^2= 8.1D-01 + MO Center= -2.7D-02, -9.5D-17, 6.4D-02, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.513118 1 O pz 9 0.320869 1 O pz 16 0.260301 2 H s 6 -0.205188 1 O s - + Vector 4 Occ=2.000000D+00 E=-5.593296D-01 - MO Center= 8.7D-04, 6.8D-16, -7.8D-02, r^2= 9.0D-01 + MO Center= 8.7D-04, 9.7D-17, -7.8D-02, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.499168 1 O px 7 0.377268 1 O px 6 -0.258031 1 O s 18 0.220568 3 H s 19 0.204562 3 H s - + Vector 5 Occ=2.000000D+00 E=-4.988101D-01 - MO Center= -1.7D-01, 3.3D-16, -3.0D-03, r^2= 5.9D-01 + MO Center= -1.7D-01, 3.5D-16, -3.0D-03, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646030 1 O py 8 0.504620 1 O py - + Vector 6 Occ=0.000000D+00 E= 1.650143D-01 - MO Center= 8.1D-01, 1.5D-17, -3.9D-02, r^2= 2.0D+00 + MO Center= 8.1D-01, -8.8D-17, -3.9D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.088663 3 H s 6 -0.971643 1 O s 7 -0.559778 1 O px 17 0.538060 2 H s 3 -0.316194 1 O px - + Vector 7 Occ=0.000000D+00 E= 2.766625D-01 - MO Center= 1.6D-01, 3.9D-17, 9.4D-01, r^2= 2.1D+00 + MO Center= 1.6D-01, 1.0D-18, 9.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.663829 2 H s 6 -0.742208 1 O s 9 -0.706072 1 O pz 19 -0.703709 3 H s 5 -0.303666 1 O pz 7 0.185426 1 O px - + Vector 8 Occ=0.000000D+00 E= 9.218351D-01 - MO Center= 7.7D-01, 1.0D-16, -2.7D-01, r^2= 1.5D+00 + MO Center= 7.7D-01, 1.3D-16, -2.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 -1.161321 3 H s 18 1.083729 3 H s 6 0.551650 1 O s 16 -0.403232 2 H s 17 0.325259 2 H s 9 0.233640 1 O pz 3 -0.228362 1 O px 2 -0.207231 1 O s - + Vector 9 Occ=0.000000D+00 E= 1.108686D+00 - MO Center= -7.3D-02, 1.5D-16, -1.9D-02, r^2= 1.7D+00 + MO Center= -7.3D-02, -4.4D-16, -1.9D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.754350 1 O s 2 -0.966067 1 O s @@ -1875,9 +2023,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.602357 1 O pz 19 -0.454306 3 H s 13 -0.397859 1 O dyy 10 -0.330558 1 O dxx 18 0.283730 3 H s 15 -0.192541 1 O dzz - + Vector 10 Occ=0.000000D+00 E= 1.145725D+00 - MO Center= -4.4D-01, 2.8D-15, 1.5D-01, r^2= 1.0D+00 + MO Center= -4.4D-01, 4.6D-15, 1.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.069873 1 O s 16 -0.702994 2 H s @@ -1885,15 +2033,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 -0.457857 1 O s 5 0.417724 1 O pz 15 -0.323954 1 O dzz 17 0.228874 2 H s 18 -0.180726 3 H s 10 -0.164014 1 O dxx - + Vector 11 Occ=0.000000D+00 E= 1.163871D+00 - MO Center= -1.7D-01, -3.3D-15, -1.4D-02, r^2= 1.1D+00 + MO Center= -1.7D-01, -5.1D-15, -1.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.039389 1 O py 4 0.958460 1 O py - + Vector 12 Occ=0.000000D+00 E= 1.356879D+00 - MO Center= -2.4D-01, 7.1D-17, 1.8D-01, r^2= 1.3D+00 + MO Center= -2.4D-01, -4.4D-17, 1.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.212586 1 O pz 17 -1.003938 2 H s @@ -1901,9 +2049,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 -0.676336 1 O px 3 0.479631 1 O px 19 0.471389 3 H s 2 -0.300560 1 O s 16 0.212246 2 H s - + Vector 13 Occ=0.000000D+00 E= 1.479539D+00 - MO Center= 2.1D-01, 1.3D-18, 2.3D-01, r^2= 1.2D+00 + MO Center= 2.1D-01, 7.2D-16, 2.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.933049 1 O s 2 -1.189374 1 O s @@ -1911,31 +2059,31 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.782837 1 O pz 3 -0.526382 1 O px 15 -0.510715 1 O dzz 18 -0.499737 3 H s 10 -0.491675 1 O dxx 16 -0.424949 2 H s - + Vector 14 Occ=0.000000D+00 E= 2.020671D+00 - MO Center= -2.1D-01, -2.7D-16, -4.0D-02, r^2= 6.1D-01 + MO Center= -2.1D-01, -1.3D-17, -4.0D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.553755 1 O dxz 10 0.439598 1 O dxx 15 -0.274058 1 O dzz - + Vector 15 Occ=0.000000D+00 E= 2.053660D+00 - MO Center= -1.8D-01, 7.1D-16, -3.2D-02, r^2= 6.1D-01 + MO Center= -1.8D-01, 5.3D-17, -3.2D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.731141 1 O dyz - + center of mass -------------- - x = -0.19595783 y = 0.00000000 z = 0.03547286 + x = -0.19595784 y = 0.00000000 z = 0.03547284 moments of inertia (a.u.) ------------------ - 3.332697174763 0.000000000000 0.841730620343 - 0.000000000000 7.944289655819 0.000000000000 - 0.841730620343 0.000000000000 4.611592481056 - + 3.332697232182 0.000000000000 0.841730521404 + 0.000000000000 7.944289754122 0.000000000000 + 0.841730521404 0.000000000000 4.611592521940 + Mulliken analysis of the total density -------------------------------------- @@ -1944,32 +2092,32 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 8 8.80 2.00 0.92 2.79 0.97 2.06 0.07 2 H 1 0.56 0.47 0.09 3 H 1 0.64 0.37 0.26 - + 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 - + 0 0 0 0 -0.000000 0.000000 10.000000 + 1 1 0 0 0.824347 0.000000 -0.849394 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 0.508176 0.000000 0.878938 - + 2 2 0 0 -3.857603 0.000000 4.368089 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.472959 0.000000 -1.041990 2 0 2 0 -5.535724 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.721628 0.000000 3.321681 + - - Parallel integral file used 4 records with 0 large values + Parallel integral file used 1 records with 0 large values NWChem Gradients Module ----------------------- - - + + wavefunction = RHF @@ -1980,20 +2128,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z 1 O -0.337010 0.000000 -0.031130 -0.137247 0.000000 0.034489 - 2 H -0.013232 0.000000 1.721088 0.011722 0.000000 -0.013755 - 3 H 1.859921 0.000000 -0.593113 0.125525 0.000000 -0.020733 - + 2 H -0.013232 0.000000 1.721088 0.011722 -0.000000 -0.013755 + 3 H 1.859921 0.000000 -0.593113 0.125525 -0.000000 -0.020733 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.02 | + | CPU | 0.00 | 0.05 | ---------------------------------------- - | WALL | 0.00 | 0.02 | + | WALL | 0.00 | 0.05 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -75.96812153 -3.5D-02 0.01323 0.01008 0.09366 0.20075 2.5 +@ 2 -75.96812153 -3.5D-02 0.01323 0.01008 0.09366 0.20075 0.5 Internal coordinate gradient before constraints @@ -2005,13 +2153,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 0.94293 -0.01140 2*Stretch OH2 3 1 1.20000 0.12675 3 Bend HOH 3 1 2 93.87966 -0.01323 - + Internal coordinate gradient after constraints @@ -2021,19 +2169,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 0.94293 -0.01140 2*Stretch OH2 3 1 1.20000 0.00000 3 Bend HOH 3 1 2 93.87966 -0.01323 - + Restricting large step in mode 1 eval= 4.0D-02 step= 3.2D-01 new= 3.0D-01 Restricting overall step due to large component. alpha= 1.00 NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -2042,8 +2190,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs use symmetry = F symmetry adapt = F @@ -2057,7 +2205,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 2.5s + Forming initial guess at 0.5s Loading old vectors from job with title : @@ -2065,7 +2213,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Starting SCF solution at 2.5s + Starting SCF solution at 0.5s @@ -2081,31 +2229,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9687918783 1.10D-01 4.84D-02 0.5 - 2 -75.9696876645 6.33D-03 2.76D-03 0.6 - 3 -75.9696923808 3.58D-05 1.67D-05 0.6 + 1 -75.9687918779 1.10D-01 4.84D-02 0.5 + 2 -75.9696876643 6.33D-03 2.76D-03 0.5 + 3 -75.9696923807 3.58D-05 1.67D-05 0.5 Final RHF results ------------------ - Total SCF energy = -75.969692380798 - One-electron energy = -121.424086799785 - Two-electron energy = 37.129783701845 - Nuclear repulsion energy = 8.324610717142 + Total SCF energy = -75.969692380696 + One-electron energy = -121.424086755387 + Two-electron energy = 37.129783683600 + Nuclear repulsion energy = 8.324610691092 - Time for solution = 0.1s + Time for solution = 0.0s Final eigenvalues @@ -2127,57 +2272,57 @@ File balance: exchanges= 0 moved= 0 time= 0.0 13 1.4387 14 2.0392 15 2.0524 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.304711D+00 - MO Center= -5.5D-02, -1.1D-16, 1.5D-01, r^2= 5.1D-01 + MO Center= -5.5D-02, -1.0D-16, 1.5D-01, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.480314 1 O s 6 0.469047 1 O s 1 -0.212560 1 O s - + Vector 3 Occ=2.000000D+00 E=-6.565196D-01 - MO Center= 3.8D-02, -4.5D-16, 7.3D-02, r^2= 8.4D-01 + MO Center= 3.8D-02, -1.1D-16, 7.3D-02, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.491433 1 O pz 9 0.306829 1 O pz 16 0.254054 2 H s 6 -0.173379 1 O s 18 -0.162249 3 H s - + Vector 4 Occ=2.000000D+00 E=-5.455473D-01 - MO Center= -1.4D-02, 5.6D-16, -6.4D-02, r^2= 8.6D-01 + MO Center= -1.4D-02, 6.6D-17, -6.4D-02, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.494894 1 O px 7 0.378590 1 O px 6 -0.265203 1 O s 18 0.199129 3 H s 19 0.186655 3 H s 5 0.180436 1 O pz - + Vector 5 Occ=2.000000D+00 E=-4.945690D-01 - MO Center= -1.3D-01, 3.3D-16, 1.6D-02, r^2= 6.0D-01 + MO Center= -1.3D-01, 3.5D-16, 1.6D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644663 1 O py 8 0.506162 1 O py - + Vector 6 Occ=0.000000D+00 E= 1.660135D-01 - MO Center= 8.1D-01, 3.3D-17, -7.9D-02, r^2= 2.1D+00 + MO Center= 8.1D-01, -5.5D-17, -7.9D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 -1.094922 3 H s 6 0.999034 1 O s 17 -0.557521 2 H s 7 0.536339 1 O px 3 0.304934 1 O px - + Vector 7 Occ=0.000000D+00 E= 2.790685D-01 - MO Center= 1.2D-01, 3.3D-17, 9.6D-01, r^2= 2.2D+00 + MO Center= 1.2D-01, 3.7D-17, 9.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.643059 2 H s 6 -0.731321 1 O s 9 -0.711915 1 O pz 19 -0.687243 3 H s 5 -0.298598 1 O pz 7 0.232429 1 O px - + Vector 8 Occ=0.000000D+00 E= 9.363737D-01 - MO Center= 8.6D-01, 3.0D-17, -3.5D-01, r^2= 1.3D+00 + MO Center= 8.6D-01, 1.5D-16, -3.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 -1.164884 3 H s 18 1.134278 3 H s @@ -2185,9 +2330,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 -0.256602 2 H s 2 -0.230747 1 O s 17 0.215973 2 H s 12 -0.169077 1 O dxz 9 0.155596 1 O pz - + Vector 9 Occ=0.000000D+00 E= 1.103079D+00 - MO Center= -2.8D-02, 1.3D-16, 2.7D-01, r^2= 1.5D+00 + MO Center= -2.8D-02, 2.5D-17, 2.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.139254 1 O s 16 1.073110 2 H s @@ -2195,9 +2340,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 -0.647524 2 H s 19 -0.341121 3 H s 13 -0.311945 1 O dyy 10 -0.268502 1 O dxx 18 0.216465 3 H s - + Vector 10 Occ=0.000000D+00 E= 1.147096D+00 - MO Center= -5.3D-01, -1.1D-14, -5.4D-02, r^2= 1.0D+00 + MO Center= -5.3D-01, 6.7D-16, -5.4D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.544276 1 O s 2 -0.710269 1 O s @@ -2205,15 +2350,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 0.485785 1 O pz 16 -0.481430 2 H s 15 -0.375331 1 O dzz 10 -0.234537 1 O dxx 13 -0.209977 1 O dyy 9 -0.178870 1 O pz - + Vector 11 Occ=0.000000D+00 E= 1.166978D+00 - MO Center= -1.4D-01, 1.1D-14, 4.6D-03, r^2= 1.1D+00 + MO Center= -1.4D-01, -1.4D-15, 4.6D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.038712 1 O py 4 0.959377 1 O py - + Vector 12 Occ=0.000000D+00 E= 1.366837D+00 - MO Center= -2.2D-01, -2.2D-16, 1.5D-01, r^2= 1.3D+00 + MO Center= -2.2D-01, 2.2D-17, 1.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.198899 1 O pz 17 -0.929444 2 H s @@ -2221,9 +2366,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 0.549544 1 O px 6 0.548614 1 O s 19 0.472646 3 H s 2 -0.222850 1 O s 16 0.170736 2 H s - + Vector 13 Occ=0.000000D+00 E= 1.438708D+00 - MO Center= 2.6D-01, -2.4D-16, 3.2D-01, r^2= 1.2D+00 + MO Center= 2.6D-01, 5.3D-16, 3.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.075964 1 O s 2 -1.274525 1 O s @@ -2231,31 +2376,31 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.791522 1 O pz 3 -0.507432 1 O px 15 -0.509728 1 O dzz 10 -0.480259 1 O dxx 18 -0.405836 3 H s 19 -0.335169 3 H s - + Vector 14 Occ=0.000000D+00 E= 2.039192D+00 - MO Center= -1.7D-01, 6.5D-17, -2.6D-02, r^2= 6.2D-01 + MO Center= -1.7D-01, -3.1D-16, -2.6D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.510094 1 O dxz 10 0.485958 1 O dxx 13 -0.320413 1 O dyy 6 -0.166608 1 O s - + Vector 15 Occ=0.000000D+00 E= 2.052447D+00 - MO Center= -1.4D-01, 9.0D-16, -9.1D-03, r^2= 6.1D-01 + MO Center= -1.4D-01, 2.9D-16, -9.1D-03, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.694364 1 O dyz 11 -0.357821 1 O dxy - + center of mass -------------- - x = -0.13770206 y = 0.00000000 z = 0.06551906 + x = -0.13770205 y = 0.00000000 z = 0.06551906 moments of inertia (a.u.) ------------------ - 3.608698487157 0.000000000000 1.381868515415 - 0.000000000000 8.025171572615 0.000000000000 - 1.381868515415 0.000000000000 4.416473085459 - + 3.608698526425 0.000000000000 1.381868537261 + 0.000000000000 8.025171609551 0.000000000000 + 1.381868537261 0.000000000000 4.416473083125 + Mulliken analysis of the total density -------------------------------------- @@ -2264,27 +2409,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 8 8.82 2.00 0.91 2.80 0.96 2.08 0.06 2 H 1 0.56 0.47 0.09 3 H 1 0.62 0.37 0.25 - + 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 - + 0 0 0 0 -0.000000 0.000000 10.000000 + 1 1 0 0 0.780217 0.000000 -0.359336 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 0.471662 0.000000 1.131692 - + 2 2 0 0 -3.776510 0.000000 4.159940 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.704999 0.000000 -1.521910 2 0 2 0 -5.535795 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.534356 0.000000 3.657199 + - - Parallel integral file used 4 records with 0 large values + Parallel integral file used 1 records with 0 large values Line search: step= 1.00 grad=-4.0D-03 hess= 2.4D-03 energy= -75.969692 mode=downhill @@ -2293,38 +2438,38 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Step 3 -------- - - + + Geometry "geometry" -> "h2o_c1" ------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.14794791 0.00000000 -0.00096607 2 H 1.0000 -0.05124773 0.00000000 0.93818493 - 3 H 1.0000 0.99808311 0.00000000 -0.35679314 - + 3 H 1.0000 0.99808311 0.00000000 -0.35679313 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 8.3293390790 + Effective nuclear repulsion energy (a.u.) 8.3293390458 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.4473885899 0.0000000000 1.0840663711 - + -0.4473886208 0.0000000000 1.0840663051 + NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -2333,8 +2478,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs use symmetry = F symmetry adapt = F @@ -2348,7 +2493,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 2.7s + Forming initial guess at 0.6s Loading old vectors from job with title : @@ -2356,7 +2501,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Starting SCF solution at 2.7s + Starting SCF solution at 0.6s @@ -2372,31 +2517,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9697325758 1.90D-02 9.36D-03 0.6 + 1 -75.9697325758 1.90D-02 9.36D-03 0.5 2 -75.9697591265 3.35D-04 1.31D-04 0.6 - 3 -75.9697591414 2.64D-06 1.37D-06 0.7 + 3 -75.9697591414 2.64D-06 1.37D-06 0.6 Final RHF results ------------------ - Total SCF energy = -75.969759141417 - One-electron energy = -121.425731125377 - Two-electron energy = 37.126632904977 - Nuclear repulsion energy = 8.329339078984 + Total SCF energy = -75.969759141404 + One-electron energy = -121.425731063948 + Two-electron energy = 37.126632876771 + Nuclear repulsion energy = 8.329339045773 - Time for solution = 0.1s + Time for solution = 0.0s Final eigenvalues @@ -2418,77 +2560,77 @@ File balance: exchanges= 0 moved= 0 time= 0.0 13 1.4460 14 2.0353 15 2.0528 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.305970D+00 - MO Center= -5.8D-02, -1.1D-16, 1.4D-01, r^2= 5.1D-01 + MO Center= -5.8D-02, -1.0D-16, 1.4D-01, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.480151 1 O s 6 0.468758 1 O s 1 -0.212464 1 O s - + Vector 3 Occ=2.000000D+00 E=-6.548181D-01 - MO Center= 2.8D-02, -4.7D-16, 7.1D-02, r^2= 8.3D-01 + MO Center= 2.8D-02, -1.1D-16, 7.1D-02, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.495265 1 O pz 9 0.309268 1 O pz 16 0.255032 2 H s 6 -0.177975 1 O s 18 -0.158426 3 H s - + Vector 4 Occ=2.000000D+00 E=-5.481260D-01 - MO Center= -1.3D-02, 5.7D-16, -6.7D-02, r^2= 8.7D-01 + MO Center= -1.3D-02, 6.7D-17, -6.7D-02, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.495835 1 O px 7 0.378413 1 O px 6 -0.264804 1 O s 18 0.202569 3 H s 19 0.189346 3 H s 5 0.169575 1 O pz - + Vector 5 Occ=2.000000D+00 E=-4.953605D-01 - MO Center= -1.4D-01, 3.3D-16, 1.2D-02, r^2= 6.0D-01 + MO Center= -1.4D-01, 3.5D-16, 1.2D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644925 1 O py 8 0.505868 1 O py - + Vector 6 Occ=0.000000D+00 E= 1.660327D-01 - MO Center= 8.1D-01, -1.7D-17, -7.2D-02, r^2= 2.1D+00 + MO Center= 8.1D-01, 1.1D-17, -7.2D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.094304 3 H s 6 -0.994523 1 O s 17 0.554376 2 H s 7 -0.540863 1 O px 3 -0.307016 1 O px - + Vector 7 Occ=0.000000D+00 E= 2.786200D-01 - MO Center= 1.2D-01, 5.2D-17, 9.6D-01, r^2= 2.2D+00 + MO Center= 1.2D-01, -5.1D-17, 9.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.646032 2 H s 6 -0.733437 1 O s 9 -0.711029 1 O pz 19 -0.688847 3 H s 5 -0.299618 1 O pz 7 0.224047 1 O px - + Vector 8 Occ=0.000000D+00 E= 9.341070D-01 - MO Center= 8.4D-01, 1.1D-16, -3.4D-01, r^2= 1.3D+00 + MO Center= 8.4D-01, -8.6D-17, -3.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 -1.162952 3 H s 18 1.124859 3 H s - 6 0.565562 1 O s 16 -0.290374 2 H s + 6 0.565562 1 O s 16 -0.290375 2 H s 3 -0.252294 1 O px 17 0.238090 2 H s 2 -0.226147 1 O s 9 0.174150 1 O pz 12 -0.163564 1 O dxz - + Vector 9 Occ=0.000000D+00 E= 1.104372D+00 - MO Center= -2.2D-02, -8.3D-17, 2.3D-01, r^2= 1.6D+00 + MO Center= -2.2D-02, 3.3D-16, 2.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.254562 1 O s 16 1.039846 2 H s 2 -0.744247 1 O s 17 -0.646323 2 H s - 9 -0.641922 1 O pz 19 -0.373238 3 H s + 9 -0.641921 1 O pz 19 -0.373238 3 H s 13 -0.329567 1 O dyy 10 -0.279261 1 O dxx 18 0.239768 3 H s - + Vector 10 Occ=0.000000D+00 E= 1.146447D+00 - MO Center= -5.3D-01, 1.8D-15, -2.3D-02, r^2= 1.0D+00 + MO Center= -5.3D-01, -9.2D-15, -2.3D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.483840 1 O s 2 -0.677295 1 O s @@ -2496,15 +2638,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 -0.519166 2 H s 5 0.476471 1 O pz 15 -0.370670 1 O dzz 10 -0.225223 1 O dxx 13 -0.195127 1 O dyy - + Vector 11 Occ=0.000000D+00 E= 1.166395D+00 - MO Center= -1.4D-01, -2.3D-15, 1.1D-03, r^2= 1.1D+00 + MO Center= -1.4D-01, 8.9D-15, 1.1D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.038843 1 O py 4 0.959201 1 O py - + Vector 12 Occ=0.000000D+00 E= 1.364940D+00 - MO Center= -2.2D-01, 3.1D-17, 1.6D-01, r^2= 1.3D+00 + MO Center= -2.2D-01, 9.0D-17, 1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.204695 1 O pz 17 -0.947934 2 H s @@ -2512,9 +2654,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 0.596453 1 O s 3 0.534551 1 O px 19 0.469624 3 H s 2 -0.244351 1 O s 16 0.178753 2 H s - + Vector 13 Occ=0.000000D+00 E= 1.446020D+00 - MO Center= 2.5D-01, 3.0D-16, 3.0D-01, r^2= 1.2D+00 + MO Center= 2.5D-01, -6.0D-17, 3.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.050305 1 O s 2 -1.258955 1 O s @@ -2522,31 +2664,31 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.784977 1 O pz 3 -0.514691 1 O px 15 -0.511313 1 O dzz 10 -0.481168 1 O dxx 18 -0.424425 3 H s 16 -0.330852 2 H s - + Vector 14 Occ=0.000000D+00 E= 2.035347D+00 MO Center= -1.8D-01, -1.6D-16, -2.9D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.521872 1 O dxz 10 0.479652 1 O dxx 13 -0.290146 1 O dyy 6 -0.159964 1 O s - + Vector 15 Occ=0.000000D+00 E= 2.052785D+00 - MO Center= -1.5D-01, 6.4D-16, -1.3D-02, r^2= 6.1D-01 + MO Center= -1.5D-01, 1.9D-16, -1.3D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.705062 1 O dyz 11 -0.302596 1 O dxy - + center of mass -------------- - x = -0.14816933 y = 0.00000000 z = 0.05985755 + x = -0.14816933 y = 0.00000000 z = 0.05985754 moments of inertia (a.u.) ------------------ - 3.561495535551 0.000000000000 1.286779142410 - 0.000000000000 8.011015243132 0.000000000000 - 1.286779142410 0.000000000000 4.449519707581 - + 3.561495555862 0.000000000000 1.286779098727 + 0.000000000000 8.011015284287 0.000000000000 + 1.286779098727 0.000000000000 4.449519728426 + Mulliken analysis of the total density -------------------------------------- @@ -2555,32 +2697,32 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 8 8.82 2.00 0.91 2.80 0.97 2.08 0.06 2 H 1 0.56 0.47 0.09 3 H 1 0.62 0.37 0.25 - + 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 - + 0 0 0 0 -0.000000 0.000000 10.000000 + 1 1 0 0 0.788099 0.000000 -0.447389 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 0.478627 0.000000 1.084066 - + 2 2 0 0 -3.791409 0.000000 4.192090 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 -0.663715 0.000000 -1.439302 + 2 1 0 1 -0.663714 0.000000 -1.439302 2 0 2 0 -5.535673 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.566858 0.000000 3.597846 + - - Parallel integral file used 4 records with 0 large values + Parallel integral file used 1 records with 0 large values NWChem Gradients Module ----------------------- - - + + wavefunction = RHF @@ -2592,19 +2734,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 x y z x y z 1 O -0.279581 0.000000 -0.001826 -0.124164 0.000000 0.046324 2 H -0.096844 0.000000 1.772912 -0.000753 0.000000 -0.007561 - 3 H 1.886104 0.000000 -0.674241 0.124916 0.000000 -0.038763 - + 3 H 1.886104 0.000000 -0.674241 0.124916 -0.000000 -0.038763 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.01 | + | CPU | 0.00 | 0.05 | ---------------------------------------- - | WALL | 0.00 | 0.02 | + | WALL | 0.00 | 0.05 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -75.96975914 -1.6D-03 0.00760 0.00439 0.04728 0.08221 3.0 +@ 3 -75.96975914 -1.6D-03 0.00760 0.00439 0.04728 0.08221 0.7 Internal coordinate gradient before constraints @@ -2616,13 +2758,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 0.94412 -0.00760 2*Stretch OH2 3 1 1.20000 0.13079 3 Bend HOH 3 1 2 101.37009 -0.00002 - + Internal coordinate gradient after constraints @@ -2632,17 +2774,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 0.94412 -0.00760 - 2*Stretch OH2 3 1 1.20000 0.00000 + 2*Stretch OH2 3 1 1.20000 -0.00000 3 Bend HOH 3 1 2 101.37009 -0.00002 - + NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -2651,8 +2793,8673 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + + Forming initial guess at 0.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 0.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9697932798 9.23D-03 3.64D-03 0.7 + 2 -75.9697997631 3.54D-05 1.60D-05 0.7 + + + Final RHF results + ------------------ + + Total SCF energy = -75.969799763149 + One-electron energy = -121.389653139660 + Two-electron energy = 37.110862050159 + Nuclear repulsion energy = 8.308991326352 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.5824 + 2 -1.3047 + 3 -0.6536 + 4 -0.5480 + 5 -0.4952 + 6 0.1660 + 7 0.2777 + 8 0.9342 + 9 1.1020 + 10 1.1451 + 11 1.1664 + 12 1.3639 + 13 1.4459 + 14 2.0359 + 15 2.0534 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.304720D+00 + MO Center= -5.8D-02, -1.0D-16, 1.4D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.480312 1 O s 6 0.469880 1 O s + 1 -0.212560 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.536249D-01 + MO Center= 2.9D-02, -1.1D-16, 7.2D-02, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.494312 1 O pz 9 0.309548 1 O pz + 16 0.254739 2 H s 6 -0.175591 1 O s + 18 -0.158691 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.479523D-01 + MO Center= -1.3D-02, 6.7D-17, -6.8D-02, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.495347 1 O px 7 0.377987 1 O px + 6 -0.265055 1 O s 18 0.202326 3 H s + 19 0.189238 3 H s 5 0.170876 1 O pz + + Vector 5 Occ=2.000000D+00 E=-4.952434D-01 + MO Center= -1.4D-01, 3.5D-16, 1.0D-02, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.644982 1 O py 8 0.505811 1 O py + + Vector 6 Occ=0.000000D+00 E= 1.659539D-01 + MO Center= 8.1D-01, -3.1D-17, -6.9D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.092593 3 H s 6 0.994089 1 O s + 17 -0.557031 2 H s 7 0.540336 1 O px + 3 0.306845 1 O px + + Vector 7 Occ=0.000000D+00 E= 2.777500D-01 + MO Center= 1.3D-01, -1.0D-17, 9.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.636118 2 H s 6 -0.722363 1 O s + 9 -0.710040 1 O pz 19 -0.690747 3 H s + 5 -0.300851 1 O pz 7 0.225947 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.342491D-01 + MO Center= 8.4D-01, 1.3D-16, -3.4D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.163075 3 H s 18 1.124561 3 H s + 6 0.562778 1 O s 16 -0.292487 2 H s + 3 -0.251862 1 O px 17 0.242583 2 H s + 2 -0.225498 1 O s 9 0.171844 1 O pz + 12 -0.163004 1 O dxz + + Vector 9 Occ=0.000000D+00 E= 1.101954D+00 + MO Center= -1.1D-02, 2.2D-16, 2.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.207441 1 O s 16 1.059682 2 H s + 2 -0.719023 1 O s 17 -0.664565 2 H s + 9 -0.618798 1 O pz 19 -0.368264 3 H s + 13 -0.321917 1 O dyy 10 -0.269988 1 O dxx + 18 0.244240 3 H s + + Vector 10 Occ=0.000000D+00 E= 1.145075D+00 + MO Center= -5.4D-01, -1.3D-14, -6.1D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.533710 1 O s 2 -0.709214 1 O s + 3 0.620645 1 O px 7 -0.556192 1 O px + 5 0.481275 1 O pz 16 -0.476296 2 H s + 15 -0.372655 1 O dzz 10 -0.238042 1 O dxx + 13 -0.209406 1 O dyy 9 -0.182048 1 O pz + + Vector 11 Occ=0.000000D+00 E= 1.166374D+00 + MO Center= -1.4D-01, 1.3D-14, -7.4D-04, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.038870 1 O py 4 0.959164 1 O py + + Vector 12 Occ=0.000000D+00 E= 1.363888D+00 + MO Center= -2.3D-01, 2.2D-17, 1.5D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.208039 1 O pz 17 -0.938980 2 H s + 5 -0.851595 1 O pz 7 -0.763820 1 O px + 6 0.590160 1 O s 3 0.536466 1 O px + 19 0.469981 3 H s 2 -0.240665 1 O s + 16 0.168109 2 H s + + Vector 13 Occ=0.000000D+00 E= 1.445873D+00 + MO Center= 2.6D-01, 4.6D-17, 3.0D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.036334 1 O s 2 -1.254790 1 O s + 7 0.916058 1 O px 17 -0.857600 2 H s + 9 0.782148 1 O pz 3 -0.516355 1 O px + 15 -0.511340 1 O dzz 10 -0.480042 1 O dxx + 18 -0.424441 3 H s 16 -0.332663 2 H s + + Vector 14 Occ=0.000000D+00 E= 2.035875D+00 + MO Center= -1.8D-01, -2.0D-16, -3.1D-02, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.523027 1 O dxz 10 0.478294 1 O dxx + 13 -0.289947 1 O dyy 6 -0.158882 1 O s + + Vector 15 Occ=0.000000D+00 E= 2.053407D+00 + MO Center= -1.5D-01, 2.1D-16, -1.5D-02, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.703789 1 O dyz 11 -0.309730 1 O dxy + + + center of mass + -------------- + x = -0.14820272 y = 0.00000000 z = 0.05698631 + + moments of inertia (a.u.) + ------------------ + 3.585820776970 0.000000000000 1.283166315107 + 0.000000000000 8.038237020116 0.000000000000 + 1.283166315107 0.000000000000 4.452416243146 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.81 2.00 0.91 2.80 0.97 2.08 0.06 + 2 H 1 0.56 0.47 0.09 + 3 H 1 0.62 0.37 0.25 + + 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 0.787535 0.000000 -0.447669 + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 0.480694 0.000000 1.059913 + + 2 2 0 0 -3.793665 0.000000 4.194964 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 -0.664844 0.000000 -1.435743 + 2 0 2 0 -5.538935 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -3.565189 0.000000 3.615795 + + + Parallel integral file used 1 records with 0 large values + + Line search: + step= 1.00 grad=-6.0D-05 hess= 2.0D-05 energy= -75.969800 mode=downhill + new step= 1.54 predicted energy= -75.969805 + + -------- + Step 4 + -------- + + + Geometry "geometry" -> "h2o_c1" + ------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.14797970 0.00000000 -0.00377595 + 2 H 1.0000 -0.05177072 0.00000000 0.94190996 + 3 H 1.0000 0.99863789 0.00000000 -0.35770829 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 8.2980946800 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.4478091606 0.0000000000 1.0468970356 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + + Forming initial guess at 0.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 0.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9698038136 4.94D-03 1.95D-03 0.7 + 2 -75.9698056823 1.94D-05 8.90D-06 0.7 + + + Final RHF results + ------------------ + + Total SCF energy = -75.969805682268 + One-electron energy = -121.370306089789 + Two-electron energy = 37.102405727550 + Nuclear repulsion energy = 8.298094679971 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.5827 + 2 -1.3041 + 3 -0.6530 + 4 -0.5479 + 5 -0.4952 + 6 0.1659 + 7 0.2773 + 8 0.9343 + 9 1.1006 + 10 1.1444 + 11 1.1664 + 12 1.3633 + 13 1.4458 + 14 2.0362 + 15 2.0537 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.304053D+00 + MO Center= -5.8D-02, -1.0D-16, 1.4D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.480398 1 O s 6 0.470479 1 O s + 1 -0.212611 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.529837D-01 + MO Center= 2.9D-02, -1.1D-16, 7.3D-02, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.493793 1 O pz 9 0.309694 1 O pz + 16 0.254575 2 H s 6 -0.174300 1 O s + 18 -0.158838 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.478566D-01 + MO Center= -1.3D-02, 6.7D-17, -6.8D-02, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.495075 1 O px 7 0.377754 1 O px + 6 -0.265200 1 O s 18 0.202191 3 H s + 19 0.189176 3 H s 5 0.171586 1 O pz + + Vector 5 Occ=2.000000D+00 E=-4.951807D-01 + MO Center= -1.4D-01, 3.5D-16, 9.4D-03, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.645014 1 O py 8 0.505779 1 O py + + Vector 6 Occ=0.000000D+00 E= 1.659101D-01 + MO Center= 8.1D-01, -8.6D-17, -6.8D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.091652 3 H s 6 0.993850 1 O s + 17 -0.558479 2 H s 7 0.540045 1 O px + 3 0.306751 1 O px + + Vector 7 Occ=0.000000D+00 E= 2.772772D-01 + MO Center= 1.3D-01, -2.5D-17, 9.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.630771 2 H s 6 -0.716391 1 O s + 9 -0.709491 1 O pz 19 -0.691800 3 H s + 5 -0.301508 1 O pz 7 0.226980 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.343249D-01 + MO Center= 8.4D-01, 1.1D-16, -3.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.163132 3 H s 18 1.124392 3 H s + 6 0.561258 1 O s 16 -0.293657 2 H s + 3 -0.251627 1 O px 17 0.245027 2 H s + 2 -0.225135 1 O s 9 0.170599 1 O pz + 12 -0.162700 1 O dxz + + Vector 9 Occ=0.000000D+00 E= 1.100590D+00 + MO Center= -6.0D-03, -2.8D-16, 3.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.182682 1 O s 16 1.069117 2 H s + 2 -0.705567 1 O s 17 -0.673901 2 H s + 9 -0.606029 1 O pz 19 -0.365442 3 H s + 13 -0.317745 1 O dyy 10 -0.264987 1 O dxx + 18 0.246513 3 H s + + Vector 10 Occ=0.000000D+00 E= 1.144401D+00 + MO Center= -5.4D-01, 6.3D-15, -8.0D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.558852 1 O s 2 -0.725315 1 O s + 3 0.618558 1 O px 7 -0.554235 1 O px + 5 0.483204 1 O pz 16 -0.453962 2 H s + 15 -0.373461 1 O dzz 10 -0.244516 1 O dxx + 13 -0.216652 1 O dyy 9 -0.198010 1 O pz + + Vector 11 Occ=0.000000D+00 E= 1.166363D+00 + MO Center= -1.4D-01, -6.9D-15, -1.7D-03, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.038886 1 O py 4 0.959143 1 O py + + Vector 12 Occ=0.000000D+00 E= 1.363342D+00 + MO Center= -2.3D-01, -2.9D-17, 1.5D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.209673 1 O pz 17 -0.934087 2 H s + 5 -0.850836 1 O pz 7 -0.764472 1 O px + 6 0.586524 1 O s 3 0.537462 1 O px + 19 0.470151 3 H s 2 -0.238616 1 O s + 16 0.162524 2 H s + + Vector 13 Occ=0.000000D+00 E= 1.445797D+00 + MO Center= 2.6D-01, 9.7D-16, 2.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.028880 1 O s 2 -1.252572 1 O s + 7 0.916995 1 O px 17 -0.851653 2 H s + 9 0.780677 1 O pz 3 -0.517222 1 O px + 15 -0.511347 1 O dzz 10 -0.479441 1 O dxx + 18 -0.424436 3 H s 16 -0.333608 2 H s + + Vector 14 Occ=0.000000D+00 E= 2.036160D+00 + MO Center= -1.8D-01, 6.4D-17, -3.2D-02, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.523649 1 O dxz 10 0.477562 1 O dxx + 13 -0.289839 1 O dyy 6 -0.158301 1 O s + + Vector 15 Occ=0.000000D+00 E= 2.053742D+00 + MO Center= -1.5D-01, 2.3D-16, -1.6D-02, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.703081 1 O dyz 11 -0.313624 1 O dxy + + + center of mass + -------------- + x = -0.14821932 y = 0.00000000 z = 0.05543903 + + moments of inertia (a.u.) + ------------------ + 3.598990551401 0.000000000000 1.281229929858 + 0.000000000000 8.052961447551 0.000000000000 + 1.281229929858 0.000000000000 4.453970896150 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.81 2.00 0.91 2.80 0.97 2.08 0.06 + 2 H 1 0.56 0.47 0.09 + 3 H 1 0.62 0.37 0.25 + + 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 0.787233 0.000000 -0.447809 + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 0.481803 0.000000 1.046897 + + 2 2 0 0 -3.794875 0.000000 4.196507 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 -0.665470 0.000000 -1.433833 + 2 0 2 0 -5.540691 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -3.564271 0.000000 3.625572 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.279641 0.000000 -0.007136 -0.124865 0.000000 0.038681 + 2 H -0.097832 0.000000 1.779952 -0.000052 0.000000 -0.000087 + 3 H 1.887152 0.000000 -0.675971 0.124917 -0.000000 -0.038594 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.05 | + ---------------------------------------- + | WALL | 0.00 | 0.05 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 4 -75.96980568 -4.7D-05 0.00009 0.00006 0.00303 0.00704 0.8 + ok ok + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.95057 -0.00009 + 2*Stretch OH2 3 1 1.20000 0.13074 + 3 Bend HOH 3 1 2 101.34518 0.00004 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.95057 -0.00009 + 2*Stretch OH2 3 1 1.20000 -0.00000 + 3 Bend HOH 3 1 2 101.34518 0.00004 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + + Forming initial guess at 0.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 0.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9698056978 3.26D-04 1.29D-04 0.8 + 2 -75.9698057066 7.75D-06 2.98D-06 0.8 + + + Final RHF results + ------------------ + + Total SCF energy = -75.969805706595 + One-electron energy = -121.369573626613 + Two-electron energy = 37.102030108813 + Nuclear repulsion energy = 8.297737811205 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.5827 + 2 -1.3040 + 3 -0.6529 + 4 -0.5479 + 5 -0.4952 + 6 0.1659 + 7 0.2773 + 8 0.9343 + 9 1.1006 + 10 1.1444 + 11 1.1664 + 12 1.3633 + 13 1.4459 + 14 2.0361 + 15 2.0538 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.304045D+00 + MO Center= -5.8D-02, -1.0D-16, 1.4D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.480398 1 O s 6 0.470500 1 O s + 1 -0.212612 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.529342D-01 + MO Center= 2.9D-02, -1.1D-16, 7.3D-02, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.493831 1 O pz 9 0.309737 1 O pz + 16 0.254583 2 H s 6 -0.174319 1 O s + 18 -0.158785 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.478897D-01 + MO Center= -1.3D-02, 6.7D-17, -6.8D-02, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.495076 1 O px 7 0.377742 1 O px + 6 -0.265203 1 O s 18 0.202237 3 H s + 19 0.189215 3 H s 5 0.171450 1 O pz + + Vector 5 Occ=2.000000D+00 E=-4.951894D-01 + MO Center= -1.4D-01, 3.5D-16, 9.3D-03, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.645019 1 O py 8 0.505774 1 O py + + Vector 6 Occ=0.000000D+00 E= 1.659083D-01 + MO Center= 8.1D-01, -5.9D-17, -6.7D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.091606 3 H s 6 0.993771 1 O s + 17 -0.558485 2 H s 7 0.540100 1 O px + 3 0.306778 1 O px + + Vector 7 Occ=0.000000D+00 E= 2.772512D-01 + MO Center= 1.3D-01, -3.1D-17, 9.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.630608 2 H s 6 -0.716190 1 O s + 9 -0.709454 1 O pz 19 -0.691865 3 H s + 5 -0.301547 1 O pz 7 0.226896 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.342926D-01 + MO Center= 8.4D-01, 1.2D-17, -3.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.163107 3 H s 18 1.124243 3 H s + 6 0.561157 1 O s 16 -0.294181 2 H s + 3 -0.251539 1 O px 17 0.245453 2 H s + 2 -0.225050 1 O s 9 0.170801 1 O pz + 12 -0.162609 1 O dxz + + Vector 9 Occ=0.000000D+00 E= 1.100558D+00 + MO Center= -5.7D-03, 1.4D-16, 3.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.183368 1 O s 16 1.069018 2 H s + 2 -0.705792 1 O s 17 -0.674249 2 H s + 9 -0.605466 1 O pz 19 -0.365792 3 H s + 13 -0.317837 1 O dyy 10 -0.264947 1 O dxx + 18 0.246932 3 H s + + Vector 10 Occ=0.000000D+00 E= 1.144365D+00 + MO Center= -5.4D-01, -4.5D-16, -8.0D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.559017 1 O s 2 -0.725497 1 O s + 3 0.618611 1 O px 7 -0.554186 1 O px + 5 0.483159 1 O pz 16 -0.453631 2 H s + 15 -0.373435 1 O dzz 10 -0.244643 1 O dxx + 13 -0.216732 1 O dyy 9 -0.198231 1 O pz + + Vector 11 Occ=0.000000D+00 E= 1.166354D+00 + MO Center= -1.4D-01, -1.7D-16, -1.8D-03, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.038888 1 O py 4 0.959140 1 O py + + Vector 12 Occ=0.000000D+00 E= 1.363292D+00 + MO Center= -2.3D-01, 1.1D-16, 1.5D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.209792 1 O pz 17 -0.934120 2 H s + 5 -0.850915 1 O pz 7 -0.764181 1 O px + 6 0.586939 1 O s 3 0.537307 1 O px + 19 0.470133 3 H s 2 -0.238788 1 O s + 16 0.162423 2 H s + + Vector 13 Occ=0.000000D+00 E= 1.445903D+00 + MO Center= 2.6D-01, 3.7D-16, 2.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.028222 1 O s 2 -1.252264 1 O s + 7 0.917374 1 O px 17 -0.851144 2 H s + 9 0.780566 1 O pz 3 -0.517337 1 O px + 15 -0.511366 1 O dzz 10 -0.479434 1 O dxx + 18 -0.424700 3 H s 16 -0.333980 2 H s + + Vector 14 Occ=0.000000D+00 E= 2.036116D+00 + MO Center= -1.8D-01, -1.8D-16, -3.2D-02, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.523837 1 O dxz 10 0.477432 1 O dxx + 13 -0.289383 1 O dyy 6 -0.158166 1 O s + + Vector 15 Occ=0.000000D+00 E= 2.053760D+00 + MO Center= -1.5D-01, -1.8D-16, -1.6D-02, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.703210 1 O dyz 11 -0.312923 1 O dxy + + + center of mass + -------------- + x = -0.14837357 y = 0.00000000 z = 0.05529544 + + moments of inertia (a.u.) + ------------------ + 3.598809071241 0.000000000000 1.279742098194 + 0.000000000000 8.053330724284 0.000000000000 + 1.279742098194 0.000000000000 4.454521653042 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.81 2.00 0.91 2.80 0.97 2.08 0.06 + 2 H 1 0.56 0.47 0.09 + 3 H 1 0.62 0.37 0.25 + + 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 0.787341 0.000000 -0.449107 + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 0.481951 0.000000 1.045689 + + 2 2 0 0 -3.795143 0.000000 4.197055 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 -0.664892 0.000000 -1.432520 + 2 0 2 0 -5.540762 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -3.564705 0.000000 3.625088 + + + Parallel integral file used 1 records with 0 large values + + Line search: + step= 1.00 grad=-4.7D-08 hess= 2.3D-08 energy= -75.969806 mode=accept + new step= 1.00 predicted energy= -75.969806 + + -------- + Step 5 + -------- + + + Geometry "geometry" -> "h2o_c1" + ------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.14807779 0.00000000 -0.00386726 + 2 H 1.0000 -0.05163988 0.00000000 0.94188081 + 3 H 1.0000 0.99860515 0.00000000 -0.35758782 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 8.2977378112 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.4491067354 0.0000000000 1.0456891210 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + + The SCF is already converged + + Total SCF energy = -75.969805706595 + + NWChem Gradients Module + ----------------------- + + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.279826 0.000000 -0.007308 -0.124920 0.000000 0.038538 + 2 H -0.097585 0.000000 1.779897 -0.000002 0.000000 -0.000001 + 3 H 1.887090 0.000000 -0.675743 0.124923 -0.000000 -0.038537 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.05 | + ---------------------------------------- + | WALL | 0.00 | 0.05 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 5 -75.96980571 -2.4D-08 0.00000 0.00000 0.00014 0.00025 0.9 + ok ok ok ok + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.95065 -0.00000 + 2*Stretch OH2 3 1 1.20000 0.13073 + 3 Bend HOH 3 1 2 101.32125 0.00000 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.95065 -0.00000 + 2*Stretch OH2 3 1 1.20000 0.00000 + 3 Bend HOH 3 1 2 101.32125 0.00000 + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 5 -75.96980571 -2.4D-08 0.00000 0.00000 0.00014 0.00025 0.9 + ok ok ok ok + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.95065 -0.00000 + 2*Stretch OH2 3 1 1.20000 0.13073 + 3 Bend HOH 3 1 2 101.32125 0.00000 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.95065 -0.00000 + 2*Stretch OH2 3 1 1.20000 0.00000 + 3 Bend HOH 3 1 2 101.32125 0.00000 + + + + Geometry "geometry" -> "h2o_c1" + ------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.14807779 0.00000000 -0.00386726 + 2 H 1.0000 -0.05163988 0.00000000 0.94188081 + 3 H 1.0000 0.99860515 0.00000000 -0.35758782 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 8.2977378112 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.4491067354 0.0000000000 1.0456891210 + + + Final and change from initial internal coordinates + -------------------------------------------------- + + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Change + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.95065 -0.24935 + 2*Stretch OH2 3 1 1.20000 0.00000 + 3 Bend HOH 3 1 2 101.32125 -6.67875 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H | 1 O | 1.79647 | 0.95065 + ------------------------------------------------------------------------------ + number of included internuclear distances: 1 + ============================================================================== + + + + + Task times cpu: 0.9s wall: 0.9s + + + NWChem Input Module + ------------------- + + + + Deleted DRIVER restart files + + + + NWChem Geometry Optimization + ---------------------------- + + + 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) = 20 + 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 = user + + + ------------------- + Energy Minimization + ------------------- + + + Names of Z-matrix variables + 1 OH1 2 OH2 3 HOH + + Variables with the same non-blank name are constrained to be equal + + + Number of frozen variables = 1 + Frozen variables = 2 + + Using diagonal initial Hessian + Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 + + -------- + Step 0 + -------- + + + Geometry "geometry" -> "h2o_c2v" + -------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.14106846 -0.00000000 0.00000000 + 2 H 1.0000 0.56427384 -0.97082039 0.00000000 + 3 H 1.0000 0.56427384 0.97082039 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 7.3282379250 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 3 + + Symmetry unique atoms + + 1 2 3 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a' 15 + a" 4 + + + Forming initial guess at 1.0s + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a" 4 a' 5 a' + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a' 12 a' 13 a' 14 a" 15 a" + + + Starting SCF solution at 1.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.874D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.6128260612 1.76D+00 7.86D-01 0.9 + 2 -75.8518673689 9.13D-01 3.33D-01 0.9 + 3 -75.9154852270 4.23D-01 1.96D-01 0.9 + 4 -75.9250577479 1.46D-01 6.94D-02 0.9 + 5 -75.9278843073 4.44D-03 2.48D-03 0.9 + 6 -75.9278877753 9.21D-06 3.51D-06 0.9 + + + Final RHF results + ------------------ + + Total SCF energy = -75.927887775283 + One-electron energy = -119.592291218564 + Two-electron energy = 36.336165518323 + Nuclear repulsion energy = 7.328237924958 + + Time for solution = 0.0s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + Final eigenvalues + ----------------- + + 1 + 1 -20.6012 + 2 -1.2501 + 3 -0.5989 + 4 -0.5216 + 5 -0.4882 + 6 0.1453 + 7 0.2280 + 8 0.9418 + 9 0.9530 + 10 1.1327 + 11 1.1677 + 12 1.3621 + 13 1.4022 + 14 2.0765 + 15 2.0800 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.250098D+00 Symmetry=a' + MO Center= -3.4D-02, 1.9D-07, 0.0D+00, r^2= 5.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.511378 1 O s 2 0.490735 1 O s + 1 -0.217990 1 O s + + Vector 3 Occ=2.000000D+00 E=-5.988846D-01 Symmetry=a' + MO Center= 1.3D-01, -1.0D-06, 0.0D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.470701 1 O py 8 0.335312 1 O py + 16 -0.206755 2 H s 18 0.206755 3 H s + 17 -0.171527 2 H s 19 0.171526 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.215883D-01 Symmetry=a' + MO Center= -6.1D-02, 3.3D-07, 0.0D+00, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.530122 1 O px 7 0.405235 1 O px + 6 -0.258528 1 O s + + Vector 5 Occ=2.000000D+00 E=-4.882251D-01 Symmetry=a" + MO Center= -1.3D-01, -1.3D-07, 0.0D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.649345 1 O pz 9 0.501330 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.452813D-01 Symmetry=a' + MO Center= 5.6D-01, 2.5D-06, 0.0D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.922165 1 O s 17 -0.822329 2 H s + 19 -0.822331 3 H s 7 0.498958 1 O px + 3 0.300248 1 O px + + Vector 7 Occ=0.000000D+00 E= 2.280090D-01 Symmetry=a' + MO Center= 5.4D-01, -2.3D-06, 0.0D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.973823 2 H s 19 -0.973821 3 H s + 8 0.721684 1 O py 4 0.392560 1 O py + + Vector 8 Occ=0.000000D+00 E= 9.418223D-01 Symmetry=a' + MO Center= 6.0D-01, 2.5D-05, 0.0D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.818460 2 H s 18 0.818482 3 H s + 6 0.776888 1 O s 17 -0.770728 2 H s + 19 -0.770752 3 H s 2 -0.344766 1 O s + 3 -0.306890 1 O px 15 -0.186019 1 O dzz + + Vector 9 Occ=0.000000D+00 E= 9.530187D-01 Symmetry=a' + MO Center= 4.5D-01, -2.5D-05, 0.0D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.886085 2 H s 19 0.886064 3 H s + 16 0.835946 2 H s 18 -0.835924 3 H s + 11 -0.339141 1 O dxy 4 0.268009 1 O py + + Vector 10 Occ=0.000000D+00 E= 1.132664D+00 Symmetry=a' + MO Center= -6.3D-01, 6.9D-07, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.112032 1 O s 2 -1.063369 1 O s + 3 0.646814 1 O px 7 -0.566727 1 O px + 10 -0.380566 1 O dxx 13 -0.372380 1 O dyy + 15 -0.364923 1 O dzz 17 -0.259807 2 H s + 19 -0.259808 3 H s + + Vector 11 Occ=0.000000D+00 E= 1.167741D+00 Symmetry=a" + MO Center= -1.4D-01, 1.2D-08, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.041170 1 O pz 5 0.956241 1 O pz + + Vector 12 Occ=0.000000D+00 E= 1.362146D+00 Symmetry=a' + MO Center= -2.7D-01, -2.9D-07, 0.0D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.420890 1 O py 4 -0.974140 1 O py + 17 0.428748 2 H s 19 -0.428748 3 H s + 11 -0.247934 1 O dxy 16 0.151422 2 H s + 18 -0.151422 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.402186D+00 Symmetry=a' + MO Center= 3.8D-01, -1.9D-07, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.478929 1 O s 2 -1.111258 1 O s + 7 1.111847 1 O px 3 -0.689735 1 O px + 13 -0.560196 1 O dyy 17 -0.430086 2 H s + 19 -0.430086 3 H s 10 -0.335463 1 O dxx + 16 -0.329648 2 H s 18 -0.329648 3 H s + + Vector 14 Occ=0.000000D+00 E= 2.076461D+00 Symmetry=a' + MO Center= -1.8D-01, 3.5D-08, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.009239 1 O dxx 13 -0.555854 1 O dyy + 15 -0.409762 1 O dzz + + Vector 15 Occ=0.000000D+00 E= 2.079960D+00 Symmetry=a" + MO Center= -1.4D-01, 1.1D-07, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 1 O dyz + + + center of mass + -------------- + x = -0.11740896 y = -0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 6.784073987188 0.000000000000 0.000000000000 + 0.000000000000 3.180293791169 0.000000000000 + 0.000000000000 0.000000000000 9.964367778357 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.77 2.00 0.92 2.70 0.99 2.12 0.05 + 2 H 1 0.61 0.37 0.25 + 3 H 1 0.61 0.37 0.25 + + 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 0.892662 0.000000 0.000000 + 1 0 1 0 0.000002 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.549778 0.000000 2.842612 + 2 1 1 0 -0.000000 0.000000 -0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.543336 0.000000 6.731401 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -5.718035 0.000000 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.266581 -0.000000 0.000000 -0.135501 0.000000 0.000000 + 2 H 1.066323 -1.834585 0.000000 0.067751 -0.113166 0.000000 + 3 H 1.066323 1.834585 0.000000 0.067750 0.113166 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.05 | + ---------------------------------------- + | WALL | 0.00 | 0.05 | + ---------------------------------------- + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -75.92788778 0.0D+00 0.13138 0.07628 0.00000 0.00000 1.1 + + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 1.20000 0.13138 + 2*Stretch OH2 3 1 1.20000 0.13138 + 3 Bend HOH 3 1 2 108.00000 0.01405 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 1.20000 0.13138 + 2*Stretch OH2 3 1 1.20000 -0.00000 + 3 Bend HOH 3 1 2 108.00000 0.01405 + + Restricting large step in mode 1 eval= 2.3D-01 step=-5.8D-01 new=-3.0D-01 + Restricting large step in mode 3 eval= 4.4D-02 step=-3.2D-01 new=-3.0D-01 + Restricting overall step due to large component. alpha= 1.00 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a' 15 + a" 4 + + + Forming initial guess at 1.1s + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + + Starting SCF solution at 1.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9563150931 2.79D-01 1.06D-01 1.0 + 2 -75.9617716725 9.96D-02 5.08D-02 1.0 + 3 -75.9625364993 6.82D-03 2.66D-03 1.0 + 4 -75.9625416833 2.78D-05 1.40D-05 1.0 + + + Final RHF results + ------------------ + + Total SCF energy = -75.962541683283 + One-electron energy = -120.645755048459 + Two-electron energy = 36.779488764534 + Nuclear repulsion energy = 7.903724600642 + + Time for solution = 0.0s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + Final eigenvalues + ----------------- + + 1 + 1 -20.5936 + 2 -1.2825 + 3 -0.6256 + 4 -0.5474 + 5 -0.4943 + 6 0.1631 + 7 0.2560 + 8 0.9334 + 9 1.0391 + 10 1.1310 + 11 1.1650 + 12 1.3466 + 13 1.4545 + 14 2.0427 + 15 2.0667 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.282468D+00 Symmetry=a' + MO Center= -1.1D-02, -9.3D-02, 0.0D+00, r^2= 5.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.490473 1 O s 2 0.483812 1 O s + 1 -0.214597 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.255617D-01 Symmetry=a' + MO Center= 7.6D-02, -6.2D-02, 0.0D+00, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.467984 1 O py 8 0.315438 1 O py + 16 -0.246684 2 H s 3 -0.164935 1 O px + 17 -0.163486 2 H s 18 0.162871 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.474474D-01 Symmetry=a' + MO Center= -7.0D-02, 5.9D-02, 0.0D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.502891 1 O px 7 0.378315 1 O px + 6 -0.270062 1 O s 18 0.198693 3 H s + 19 0.187609 3 H s 2 -0.152031 1 O s + + Vector 5 Occ=2.000000D+00 E=-4.942733D-01 Symmetry=a" + MO Center= -1.4D-01, -6.0D-02, 0.0D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.647031 1 O pz 9 0.503689 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.631210D-01 Symmetry=a' + MO Center= 6.1D-01, 4.2D-01, 0.0D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.038692 3 H s 6 0.977095 1 O s + 17 -0.626167 2 H s 7 0.505738 1 O px + 3 0.275734 1 O px 8 0.202842 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.560377D-01 Symmetry=a' + MO Center= 6.2D-01, -5.3D-01, 0.0D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.414480 2 H s 19 -0.755100 3 H s + 8 0.703300 1 O py 6 -0.474111 1 O s + 4 0.350408 1 O py 7 -0.186933 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.333521D-01 Symmetry=a' + MO Center= 4.6D-01, 6.8D-01, 0.0D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.151533 3 H s 18 1.091719 3 H s + 6 0.463055 1 O s 16 -0.414331 2 H s + 17 0.408587 2 H s 11 0.294879 1 O dxy + 2 -0.188981 1 O s 4 -0.177018 1 O py + 3 -0.153040 1 O px + + Vector 9 Occ=0.000000D+00 E= 1.039063D+00 Symmetry=a' + MO Center= 4.7D-01, -4.9D-01, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.101203 2 H s 17 -0.889372 2 H s + 6 0.870281 1 O s 2 -0.475738 1 O s + 18 0.367592 3 H s 19 -0.364360 3 H s + 3 -0.303039 1 O px 8 0.236728 1 O py + 15 -0.237577 1 O dzz 11 -0.178962 1 O dxy + + Vector 10 Occ=0.000000D+00 E= 1.131016D+00 Symmetry=a' + MO Center= -6.5D-01, -5.4D-02, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.972767 1 O s 2 -0.985073 1 O s + 3 0.699770 1 O px 7 -0.598425 1 O px + 10 -0.365837 1 O dxx 13 -0.357547 1 O dyy + 15 -0.333305 1 O dzz 19 -0.202717 3 H s + 17 -0.178558 2 H s + + Vector 11 Occ=0.000000D+00 E= 1.165040D+00 Symmetry=a" + MO Center= -1.5D-01, -5.7D-02, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.039901 1 O pz 5 0.957804 1 O pz + + Vector 12 Occ=0.000000D+00 E= 1.346638D+00 Symmetry=a' + MO Center= -2.0D-01, -1.4D-01, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.433496 1 O py 4 -0.996717 1 O py + 17 0.737986 2 H s 19 -0.473081 3 H s + 6 -0.379321 1 O s + + Vector 13 Occ=0.000000D+00 E= 1.454526D+00 Symmetry=a' + MO Center= 3.3D-01, -3.9D-02, 0.0D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.738585 1 O s 7 1.213057 1 O px + 2 -1.159917 1 O s 17 -0.636732 2 H s + 3 -0.630430 1 O px 13 -0.582962 1 O dyy + 18 -0.439555 3 H s 10 -0.386863 1 O dxx + 16 -0.383828 2 H s 19 -0.347660 3 H s + + Vector 14 Occ=0.000000D+00 E= 2.042679D+00 Symmetry=a' + MO Center= -1.9D-01, -5.5D-02, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.974964 1 O dxx 13 -0.691817 1 O dyy + 15 -0.243060 1 O dzz + + Vector 15 Occ=0.000000D+00 E= 2.066750D+00 Symmetry=a" + MO Center= -1.6D-01, -4.9D-02, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.603796 1 O dyz 12 -0.653569 1 O dxz + + + center of mass + -------------- + x = -0.13896093 y = -0.09028759 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 5.282475541849 -0.530741740759 0.000000000000 + -0.530741740759 3.371668710375 0.000000000000 + 0.000000000000 0.000000000000 8.654144252224 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.80 2.00 0.92 2.75 0.98 2.09 0.06 + 2 H 1 0.58 0.43 0.15 + 3 H 1 0.63 0.37 0.26 + + 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 0.947182 0.000000 -0.181299 + 1 0 1 0 0.043204 0.000000 -0.759515 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.364742 0.000000 3.017276 + 2 1 1 0 0.042806 0.000000 0.501060 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -3.069206 0.000000 5.294481 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -5.609124 0.000000 0.000000 + + + Parallel integral file used 1 records with 0 large values + + Line search: + step= 1.00 grad=-4.4D-02 hess= 9.0D-03 energy= -75.962542 mode=downhill + new step= 2.43 predicted energy= -75.980916 + + -------- + Step 1 + -------- + + + Geometry "geometry" -> "h2o_c2v" + -------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.14895156 -0.14356494 0.00000000 + 2 H 1.0000 0.50678504 -0.62598910 0.00000000 + 3 H 1.0000 0.62964574 0.76955403 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.1058368662 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.1042782459 -1.8990887234 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 3 + + Symmetry unique atoms + + 1 2 3 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a' 15 + a" 4 + + + Forming initial guess at 1.1s + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + + Starting SCF solution at 1.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9105756123 5.68D-01 2.21D-01 1.1 + 2 -75.9308001625 1.90D-01 9.41D-02 1.1 + 3 -75.9334869389 1.18D-02 5.82D-03 1.1 + 4 -75.9335037472 6.84D-05 3.09D-05 1.1 + + + Final RHF results + ------------------ + + Total SCF energy = -75.933503747171 + One-electron energy = -122.681574649455 + Two-electron energy = 37.642234036107 + Nuclear repulsion energy = 9.105836866178 + + Time for solution = 0.0s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a' 14 a' 15 a" + + Final eigenvalues + ----------------- + + 1 + 1 -20.5754 + 2 -1.3672 + 3 -0.6753 + 4 -0.5736 + 5 -0.5069 + 6 0.1605 + 7 0.3009 + 8 0.9040 + 9 1.1117 + 10 1.1618 + 11 1.2397 + 12 1.4384 + 13 1.5049 + 14 1.9957 + 15 2.0329 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.367210D+00 Symmetry=a' + MO Center= 7.0D-02, -2.2D-01, 0.0D+00, r^2= 4.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.472251 1 O s 6 0.418978 1 O s + 1 -0.208278 1 O s 16 0.192101 2 H s + + Vector 3 Occ=2.000000D+00 E=-6.753239D-01 Symmetry=a' + MO Center= -8.8D-02, -6.9D-02, 0.0D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.400028 1 O py 3 0.365223 1 O px + 6 -0.307659 1 O s 16 0.267366 2 H s + 8 -0.236286 1 O py 7 0.196184 1 O px + + Vector 4 Occ=2.000000D+00 E=-5.736441D-01 Symmetry=a' + MO Center= 6.8D-03, 4.2D-02, 0.0D+00, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.392404 1 O px 4 0.306115 1 O py + 7 0.299008 1 O px 18 0.242129 3 H s + 8 0.226691 1 O py 6 -0.224834 1 O s + 19 0.222445 3 H s + + Vector 5 Occ=2.000000D+00 E=-5.069297D-01 Symmetry=a" + MO Center= -1.3D-01, -1.5D-01, 0.0D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.646387 1 O pz 9 0.503935 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.605252D-01 Symmetry=a' + MO Center= 6.5D-01, 5.1D-01, 0.0D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.095422 3 H s 6 -0.964047 1 O s + 17 0.489434 2 H s 7 -0.453408 1 O px + 8 -0.351047 1 O py 4 -0.234618 1 O py + 3 -0.226509 1 O px + + Vector 7 Occ=0.000000D+00 E= 3.009381D-01 Symmetry=a' + MO Center= 7.7D-01, -7.0D-01, 0.0D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.006067 2 H s 6 -1.080707 1 O s + 19 -0.754047 3 H s 8 0.641316 1 O py + 7 -0.341833 1 O px 4 0.269744 1 O py + + Vector 8 Occ=0.000000D+00 E= 9.039651D-01 Symmetry=a' + MO Center= 4.6D-01, 6.5D-01, 0.0D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.167084 3 H s 18 1.063024 3 H s + 6 0.672942 1 O s 16 -0.398346 2 H s + 7 0.363702 1 O px 11 0.230316 1 O dxy + 2 -0.214601 1 O s 3 -0.212791 1 O px + 17 0.189754 2 H s 8 -0.188042 1 O py + + Vector 9 Occ=0.000000D+00 E= 1.111748D+00 Symmetry=a' + MO Center= -5.7D-01, 7.3D-02, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.804381 1 O s 2 -0.993605 1 O s + 7 -0.732156 1 O px 3 0.536025 1 O px + 19 -0.403379 3 H s 16 0.386336 2 H s + 15 -0.374747 1 O dzz 10 -0.353094 1 O dxx + 8 0.345493 1 O py 13 -0.325413 1 O dyy + + Vector 10 Occ=0.000000D+00 E= 1.161846D+00 Symmetry=a" + MO Center= -1.5D-01, -1.4D-01, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.039712 1 O pz 5 0.958117 1 O pz + + Vector 11 Occ=0.000000D+00 E= 1.239696D+00 Symmetry=a' + MO Center= -1.0D-01, -3.3D-01, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.093647 1 O py 16 0.791890 2 H s + 3 -0.556096 1 O px 4 -0.542598 1 O py + 19 -0.505868 3 H s 6 -0.490923 1 O s + 17 0.211484 2 H s 11 -0.201809 1 O dxy + 18 0.197867 3 H s + + Vector 12 Occ=0.000000D+00 E= 1.438383D+00 Symmetry=a' + MO Center= 2.3D-01, -5.1D-01, 0.0D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.362872 1 O s 17 -1.359664 2 H s + 8 -0.963901 1 O py 4 0.802644 1 O py + 2 -0.659673 1 O s 16 0.636703 2 H s + 3 -0.443704 1 O px 7 0.343354 1 O px + 19 0.332313 3 H s 15 -0.302929 1 O dzz + + Vector 13 Occ=0.000000D+00 E= 1.504873D+00 Symmetry=a' + MO Center= 2.3D-01, -7.2D-02, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.157879 1 O s 7 1.336597 1 O px + 2 -1.176539 1 O s 17 -0.991185 2 H s + 18 -0.577260 3 H s 16 -0.544477 2 H s + 13 -0.519570 1 O dyy 10 -0.498098 1 O dxx + 3 -0.430775 1 O px 4 -0.218119 1 O py + + Vector 14 Occ=0.000000D+00 E= 1.995712D+00 Symmetry=a' + MO Center= -1.7D-01, -1.4D-01, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 -0.863423 1 O dyy 10 0.812079 1 O dxx + 11 0.427076 1 O dxy + + Vector 15 Occ=0.000000D+00 E= 2.032878D+00 Symmetry=a" + MO Center= -1.7D-01, -1.3D-01, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.403703 1 O dxz 14 -1.012774 1 O dyz + + + center of mass + -------------- + x = -0.12980507 y = -0.22575489 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.801053786424 -1.295788583397 0.000000000000 + -1.295788583397 3.314982132670 0.000000000000 + 0.000000000000 0.000000000000 7.116035919094 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.78 2.00 0.92 2.86 0.94 2.00 0.07 + 2 H 1 0.57 0.54 0.03 + 3 H 1 0.65 0.38 0.27 + + 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 0.981336 0.000000 -0.104278 + 1 0 1 0 0.135918 0.000000 -1.899089 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.111849 0.000000 2.966759 + 2 1 1 0 0.116976 0.000000 1.208371 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -3.629051 0.000000 4.103020 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -5.431130 0.000000 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.281478 -0.271298 0.000000 0.089015 -0.259844 0.000000 + 2 H 0.957685 -1.182948 0.000000 -0.186931 0.184937 0.000000 + 3 H 1.189858 1.454246 0.000000 0.097916 0.074907 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.05 | + ---------------------------------------- + | WALL | 0.00 | 0.05 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -75.93350375 -5.6D-03 0.26017 0.15128 0.27766 0.66572 1.2 + + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.81408 -0.26017 + 2*Stretch OH2 3 1 1.20000 0.12053 + 3 Bend HOH 3 1 2 85.88832 -0.03109 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.81408 -0.26017 + 2*Stretch OH2 3 1 1.20000 0.00000 + 3 Bend HOH 3 1 2 85.88832 -0.03109 + + Restricting large step in mode 1 eval= 4.2D-02 step= 4.9D-01 new= 3.0D-01 + Restricting large step in mode 2 eval= 5.2D-01 step= 5.0D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.96 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a' 15 + a" 4 + + + Forming initial guess at 1.2s + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a' 14 a' 15 a" + + + Starting SCF solution at 1.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9578609303 3.92D-01 1.62D-01 1.2 + 2 -75.9673445713 1.29D-01 6.28D-02 1.2 + 3 -75.9685803082 8.67D-03 5.51D-03 1.2 + 4 -75.9685925394 7.02D-05 3.50D-05 1.2 + + + Final RHF results + ------------------ + + Total SCF energy = -75.968592539355 + One-electron energy = -121.283827284322 + Two-electron energy = 37.050455457961 + Nuclear repulsion energy = 8.264779287006 + + Time for solution = 0.0s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + Final eigenvalues + ----------------- + + 1 + 1 -20.5877 + 2 -1.3057 + 3 -0.6431 + 4 -0.5571 + 5 -0.4978 + 6 0.1651 + 7 0.2731 + 8 0.9243 + 9 1.0998 + 10 1.1384 + 11 1.1641 + 12 1.3533 + 13 1.4746 + 14 2.0249 + 15 2.0563 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.305739D+00 Symmetry=a' + MO Center= 1.3D-02, -1.4D-01, 0.0D+00, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.480028 1 O s 6 0.472147 1 O s + 1 -0.212449 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.431203D-01 Symmetry=a' + MO Center= 2.9D-02, -6.7D-02, 0.0D+00, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.454130 1 O py 8 0.294029 1 O py + 16 -0.258341 2 H s 3 -0.237517 1 O px + 6 0.190303 1 O s 17 -0.150269 2 H s + + Vector 4 Occ=2.000000D+00 E=-5.570515D-01 Symmetry=a' + MO Center= -5.1D-02, 6.4D-02, 0.0D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.475069 1 O px 7 0.356945 1 O px + 6 -0.261235 1 O s 18 0.216676 3 H s + 19 0.201474 3 H s 4 0.192320 1 O py + 2 -0.150345 1 O s + + Vector 5 Occ=2.000000D+00 E=-4.978274D-01 Symmetry=a" + MO Center= -1.4D-01, -8.8D-02, 0.0D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.646130 1 O pz 9 0.504545 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.650660D-01 Symmetry=a' + MO Center= 6.3D-01, 5.0D-01, 0.0D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.083344 3 H s 6 -0.973486 1 O s + 17 0.550771 2 H s 7 -0.491177 1 O px + 8 -0.268740 1 O py 3 -0.258597 1 O px + 4 -0.178864 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.730510D-01 Symmetry=a' + MO Center= 6.7D-01, -6.5D-01, 0.0D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.618699 2 H s 19 -0.706687 3 H s + 6 -0.695110 1 O s 8 0.685433 1 O py + 4 0.320344 1 O py 7 -0.251555 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.242899D-01 Symmetry=a' + MO Center= 4.6D-01, 6.8D-01, 0.0D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.159833 3 H s 18 1.086393 3 H s + 6 0.535904 1 O s 16 -0.403070 2 H s + 17 0.339904 2 H s 11 0.276842 1 O dxy + 7 0.208473 1 O px 2 -0.204987 1 O s + 3 -0.172140 1 O px 4 -0.151312 1 O py + + Vector 9 Occ=0.000000D+00 E= 1.099850D+00 Symmetry=a' + MO Center= 1.6D-01, -1.7D-01, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.484888 1 O s 16 0.987548 2 H s + 2 -0.832970 1 O s 17 -0.710045 2 H s + 19 -0.448573 3 H s 8 0.428178 1 O py + 15 -0.361276 1 O dzz 18 0.319570 3 H s + 7 -0.308965 1 O px 10 -0.221076 1 O dxx + + Vector 10 Occ=0.000000D+00 E= 1.138359D+00 Symmetry=a' + MO Center= -4.6D-01, -2.7D-01, 0.0D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.449570 1 O s 3 0.792594 1 O px + 2 -0.677760 1 O s 7 -0.546672 1 O px + 16 -0.494015 2 H s 13 -0.302488 1 O dyy + 10 -0.298211 1 O dxx 15 -0.195215 1 O dzz + 8 -0.185857 1 O py + + Vector 11 Occ=0.000000D+00 E= 1.164139D+00 Symmetry=a" + MO Center= -1.5D-01, -8.4D-02, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.039435 1 O pz 5 0.958398 1 O pz + + Vector 12 Occ=0.000000D+00 E= 1.353340D+00 Symmetry=a' + MO Center= -1.1D-01, -2.6D-01, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.399033 1 O py 4 -0.997671 1 O py + 17 0.950065 2 H s 6 -0.649221 1 O s + 19 -0.475399 3 H s 2 0.266479 1 O s + 16 -0.165413 2 H s + + Vector 13 Occ=0.000000D+00 E= 1.474560D+00 Symmetry=a' + MO Center= 3.1D-01, -5.8D-02, 0.0D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.898882 1 O s 7 1.261233 1 O px + 2 -1.186125 1 O s 17 -0.768242 2 H s + 3 -0.586507 1 O px 13 -0.580102 1 O dyy + 18 -0.487518 3 H s 10 -0.417046 1 O dxx + 16 -0.414341 2 H s 19 -0.299742 3 H s + + Vector 14 Occ=0.000000D+00 E= 2.024941D+00 Symmetry=a' + MO Center= -1.9D-01, -8.2D-02, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.943315 1 O dxx 13 -0.750424 1 O dyy + 11 0.173256 1 O dxy 15 -0.161334 1 O dzz + + Vector 15 Occ=0.000000D+00 E= 2.056270D+00 Symmetry=a" + MO Center= -1.6D-01, -7.2D-02, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.430671 1 O dyz 12 -0.975464 1 O dxz + + + center of mass + -------------- + x = -0.13725839 y = -0.13300473 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.705056089841 -0.808296963460 0.000000000000 + -0.808296963460 3.363932239618 0.000000000000 + 0.000000000000 0.000000000000 8.068988329459 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.80 2.00 0.92 2.78 0.97 2.07 0.06 + 2 H 1 0.56 0.46 0.10 + 3 H 1 0.63 0.37 0.26 + + 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 0.961859 0.000000 -0.166977 + 1 0 1 0 0.066369 0.000000 -1.118859 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.281249 0.000000 3.010583 + 2 1 1 0 0.076821 0.000000 0.762893 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -3.268693 0.000000 4.783583 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -5.549355 0.000000 0.000000 + + + Parallel integral file used 1 records with 0 large values + + Line search: + step= 0.96 grad=-8.5D-02 hess= 5.0D-02 energy= -75.968593 mode=downhill + new step= 0.85 predicted energy= -75.969276 + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "h2o_c2v" + -------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.15396121 -0.09149728 0.00000000 + 2 H 1.0000 0.52966707 -0.74093755 0.00000000 + 3 H 1.0000 0.61177337 0.83243483 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 8.3533579158 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.1705463734 -1.2103335197 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 3 + + Symmetry unique atoms + + 1 2 3 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a' 15 + a" 4 + + + Forming initial guess at 1.3s + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + + Starting SCF solution at 1.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9679909489 4.22D-02 1.73D-02 1.3 + 2 -75.9681214502 9.26D-04 5.23D-04 1.3 + 3 -75.9681215710 6.38D-06 2.97D-06 1.3 + + + Final RHF results + ------------------ + + Total SCF energy = -75.968121571017 + One-electron energy = -121.436201918917 + Two-electron energy = 37.114722432131 + Nuclear repulsion energy = 8.353357915769 + + Time for solution = 0.0s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + Final eigenvalues + ----------------- + + 1 + 1 -20.5864 + 2 -1.3119 + 3 -0.6469 + 4 -0.5593 + 5 -0.4988 + 6 0.1650 + 7 0.2767 + 8 0.9218 + 9 1.1087 + 10 1.1457 + 11 1.1639 + 12 1.3569 + 13 1.4795 + 14 2.0207 + 15 2.0537 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.311898D+00 Symmetry=a' + MO Center= 1.8D-02, -1.5D-01, 0.0D+00, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.479139 1 O s 6 0.467141 1 O s + 1 -0.211933 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.469400D-01 Symmetry=a' + MO Center= 1.6D-02, -6.7D-02, 0.0D+00, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.449227 1 O py 8 0.287968 1 O py + 16 -0.260301 2 H s 3 -0.254659 1 O px + 6 0.205187 1 O s + + Vector 4 Occ=2.000000D+00 E=-5.593295D-01 Symmetry=a' + MO Center= -4.5D-02, 6.3D-02, 0.0D+00, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.466467 1 O px 7 0.350593 1 O px + 6 -0.258032 1 O s 18 0.220568 3 H s + 4 0.207198 1 O py 19 0.204562 3 H s + 8 0.159296 1 O py + + Vector 5 Occ=2.000000D+00 E=-4.988101D-01 Symmetry=a" + MO Center= -1.4D-01, -9.5D-02, 0.0D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.646030 1 O pz 9 0.504620 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.650143D-01 Symmetry=a' + MO Center= 6.3D-01, 5.1D-01, 0.0D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.088663 3 H s 6 -0.971643 1 O s + 17 0.538061 2 H s 7 -0.487569 1 O px + 8 -0.281270 1 O py 3 -0.254820 1 O px + 4 -0.187212 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.766623D-01 Symmetry=a' + MO Center= 6.8D-01, -6.7D-01, 0.0D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.663827 2 H s 6 -0.742206 1 O s + 19 -0.703710 3 H s 8 0.680216 1 O py + 4 0.313621 1 O py 7 -0.265005 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.218353D-01 Symmetry=a' + MO Center= 4.6D-01, 6.7D-01, 0.0D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.161321 3 H s 18 1.083729 3 H s + 6 0.551649 1 O s 16 -0.403232 2 H s + 17 0.325259 2 H s 11 0.271957 1 O dxy + 7 0.225223 1 O px 2 -0.207231 1 O s + 3 -0.176328 1 O px + + Vector 9 Occ=0.000000D+00 E= 1.108686D+00 Symmetry=a' + MO Center= -7.1D-02, -2.8D-02, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.754340 1 O s 2 -0.966063 1 O s + 16 0.842255 2 H s 17 -0.618466 2 H s + 19 -0.454306 3 H s 7 -0.443852 1 O px + 8 0.422074 1 O py 15 -0.397858 1 O dzz + 18 0.283731 3 H s 10 -0.281652 1 O dxx + + Vector 10 Occ=0.000000D+00 E= 1.145725D+00 Symmetry=a' + MO Center= -2.6D-01, -3.8D-01, 0.0D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.069891 1 O s 3 0.783786 1 O px + 16 -0.702986 2 H s 2 -0.457868 1 O s + 7 -0.455183 1 O px 8 -0.326774 1 O py + 13 -0.247594 1 O dyy 10 -0.240380 1 O dxx + 17 0.228869 2 H s 18 -0.180724 3 H s + + Vector 11 Occ=0.000000D+00 E= 1.163871D+00 Symmetry=a" + MO Center= -1.5D-01, -9.1D-02, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.039389 1 O pz 5 0.958460 1 O pz + + Vector 12 Occ=0.000000D+00 E= 1.356878D+00 Symmetry=a' + MO Center= -8.5D-02, -2.9D-01, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.378544 1 O py 17 1.003935 2 H s + 4 -0.993535 1 O py 6 -0.719089 1 O s + 19 -0.471389 3 H s 2 0.300559 1 O s + 16 -0.212244 2 H s 7 -0.165572 1 O px + + Vector 13 Occ=0.000000D+00 E= 1.479538D+00 Symmetry=a' + MO Center= 3.0D-01, -6.2D-02, 0.0D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.933048 1 O s 7 1.273739 1 O px + 2 -1.189374 1 O s 17 -0.797763 2 H s + 3 -0.574165 1 O px 13 -0.576509 1 O dyy + 18 -0.499736 3 H s 10 -0.425880 1 O dxx + 16 -0.424948 2 H s 19 -0.286793 3 H s + + Vector 14 Occ=0.000000D+00 E= 2.020671D+00 Symmetry=a' + MO Center= -1.9D-01, -8.8D-02, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.931891 1 O dxx 13 -0.766350 1 O dyy + 11 0.198590 1 O dxy + + Vector 15 Occ=0.000000D+00 E= 2.053660D+00 Symmetry=a" + MO Center= -1.6D-01, -7.9D-02, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.379910 1 O dyz 12 -1.045910 1 O dxz + + + center of mass + -------------- + x = -0.13768272 y = -0.14387886 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.575084259038 -0.868257115232 0.000000000000 + -0.868257115232 3.369210894925 0.000000000000 + 0.000000000000 0.000000000000 7.944295153963 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.80 2.00 0.92 2.79 0.97 2.06 0.07 + 2 H 1 0.56 0.47 0.09 + 3 H 1 0.64 0.37 0.26 + + 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 0.965609 0.000000 -0.170546 + 1 0 1 0 0.073415 0.000000 -1.210334 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.260436 0.000000 3.015572 + 2 1 1 0 0.081492 0.000000 0.819586 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -3.318793 0.000000 4.674203 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -5.535724 0.000000 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.290945 -0.172905 0.000000 -0.090764 -0.108573 0.000000 + 2 H 1.000926 -1.400169 0.000000 0.001399 0.018018 0.000000 + 3 H 1.156084 1.573074 0.000000 0.089365 0.090556 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.05 | + ---------------------------------------- + | WALL | 0.00 | 0.05 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -75.96812157 -3.5D-02 0.01323 0.01008 0.09366 0.22505 1.4 + + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.94293 -0.01140 + 2*Stretch OH2 3 1 1.20000 0.12675 + 3 Bend HOH 3 1 2 93.87972 -0.01323 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.94293 -0.01140 + 2*Stretch OH2 3 1 1.20000 0.00000 + 3 Bend HOH 3 1 2 93.87972 -0.01323 + + Restricting large step in mode 1 eval= 4.0D-02 step= 3.2D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 1.00 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a' 15 + a" 4 + + + Forming initial guess at 1.4s + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + + Starting SCF solution at 1.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9687918786 1.10D-01 4.84D-02 1.4 + 2 -75.9696876629 6.33D-03 2.76D-03 1.4 + 3 -75.9696923794 3.58D-05 1.67D-05 1.4 + + + Final RHF results + ------------------ + + Total SCF energy = -75.969692379439 + One-electron energy = -121.424084324090 + Two-electron energy = 37.129782762318 + Nuclear repulsion energy = 8.324609182333 + + Time for solution = 0.0s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + Final eigenvalues + ----------------- + + 1 + 1 -20.5809 + 2 -1.3047 + 3 -0.6565 + 4 -0.5455 + 5 -0.4946 + 6 0.1660 + 7 0.2791 + 8 0.9364 + 9 1.1031 + 10 1.1471 + 11 1.1670 + 12 1.3668 + 13 1.4387 + 14 2.0392 + 15 2.0524 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.304711D+00 Symmetry=a' + MO Center= 4.2D-02, -1.5D-01, 0.0D+00, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.480314 1 O s 6 0.469047 1 O s + 1 -0.212560 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.565196D-01 Symmetry=a' + MO Center= 7.4D-02, -3.6D-02, 0.0D+00, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.467266 1 O py 8 0.300337 1 O py + 16 -0.254054 2 H s 3 -0.192938 1 O px + 6 0.173379 1 O s 18 0.162249 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.455472D-01 Symmetry=a' + MO Center= -4.9D-02, 4.3D-02, 0.0D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.506436 1 O px 7 0.382432 1 O px + 6 -0.265203 1 O s 18 0.199128 3 H s + 19 0.186655 3 H s + + Vector 5 Occ=2.000000D+00 E=-4.945690D-01 Symmetry=a" + MO Center= -9.6D-02, -8.9D-02, 0.0D+00, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.644663 1 O pz 9 0.506162 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.660135D-01 Symmetry=a' + MO Center= 6.1D-01, 5.4D-01, 0.0D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.094922 3 H s 6 0.999035 1 O s + 17 -0.557521 2 H s 7 0.467578 1 O px + 8 0.268909 1 O py 3 0.248138 1 O px + 4 0.177251 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.790684D-01 Symmetry=a' + MO Center= 6.6D-01, -7.1D-01, 0.0D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.643059 2 H s 6 -0.731320 1 O s + 8 0.712570 1 O py 19 -0.687243 3 H s + 4 0.316203 1 O py 7 -0.230414 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.363738D-01 Symmetry=a' + MO Center= 4.9D-01, 7.9D-01, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.164884 3 H s 18 1.134278 3 H s + 6 0.567194 1 O s 11 0.261848 1 O dxy + 16 -0.256601 2 H s 2 -0.230747 1 O s + 17 0.215972 2 H s 3 -0.189717 1 O px + 4 -0.176624 1 O py 7 0.168465 1 O px + + Vector 9 Occ=0.000000D+00 E= 1.103079D+00 Symmetry=a' + MO Center= 1.4D-01, -2.4D-01, 0.0D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.139247 1 O s 16 1.073112 2 H s + 2 -0.692124 1 O s 17 -0.647525 2 H s + 8 0.509229 1 O py 7 -0.399306 1 O px + 19 -0.341119 3 H s 15 -0.311944 1 O dzz + 18 0.216465 3 H s 11 -0.209049 1 O dxy + + Vector 10 Occ=0.000000D+00 E= 1.147096D+00 Symmetry=a' + MO Center= -4.6D-01, -2.7D-01, 0.0D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.544281 1 O s 3 0.782738 1 O px + 2 -0.710272 1 O s 7 -0.556049 1 O px + 16 -0.481426 2 H s 13 -0.320461 1 O dyy + 10 -0.289408 1 O dxx 15 -0.209978 1 O dzz + 8 -0.182894 1 O py + + Vector 11 Occ=0.000000D+00 E= 1.166978D+00 Symmetry=a" + MO Center= -1.1D-01, -8.5D-02, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.038712 1 O pz 5 0.959377 1 O pz + + Vector 12 Occ=0.000000D+00 E= 1.366837D+00 Symmetry=a' + MO Center= -9.0D-02, -2.5D-01, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.432464 1 O py 4 -1.006147 1 O py + 17 0.929443 2 H s 6 -0.548612 1 O s + 19 -0.472646 3 H s 2 0.222849 1 O s + 16 -0.170735 2 H s + + Vector 13 Occ=0.000000D+00 E= 1.438708D+00 Symmetry=a' + MO Center= 4.0D-01, -1.0D-01, 0.0D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.075964 1 O s 2 -1.274525 1 O s + 7 1.183834 1 O px 17 -0.890274 2 H s + 13 -0.606993 1 O dyy 3 -0.593905 1 O px + 18 -0.405836 3 H s 10 -0.382994 1 O dxx + 19 -0.335169 3 H s 16 -0.306684 2 H s + + Vector 14 Occ=0.000000D+00 E= 2.039192D+00 Symmetry=a' + MO Center= -1.5D-01, -8.1D-02, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.996461 1 O dxx 13 -0.625398 1 O dyy + 15 -0.320414 1 O dzz 6 -0.166608 1 O s + + Vector 15 Occ=0.000000D+00 E= 2.052447D+00 Symmetry=a" + MO Center= -1.2D-01, -7.4D-02, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.581092 1 O dyz 12 -0.706437 1 O dxz + + + center of mass + -------------- + x = -0.07289184 y = -0.13394515 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 5.202017914415 -0.811139137910 0.000000000000 + -0.811139137910 2.823155989819 0.000000000000 + 0.000000000000 0.000000000000 8.025173904234 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.82 2.00 0.91 2.80 0.96 2.08 0.06 + 2 H 1 0.56 0.47 0.09 + 3 H 1 0.62 0.37 0.25 + + 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 0.908444 0.000000 0.374486 + 1 0 1 0 0.077017 0.000000 -1.126770 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.363342 0.000000 2.538823 + 2 1 1 0 0.102706 0.000000 0.709362 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.947522 0.000000 5.278319 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -5.535796 0.000000 0.000000 + + + Parallel integral file used 1 records with 0 large values + + Line search: + step= 1.00 grad=-4.0D-03 hess= 2.4D-03 energy= -75.969692 mode=downhill + new step= 0.82 predicted energy= -75.969768 + + -------- + Step 3 + -------- + + + Geometry "geometry" -> "h2o_c2v" + -------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.12026036 -0.08617997 0.00000000 + 2 H 1.0000 0.50999122 -0.78913029 0.00000000 + 3 H 1.0000 0.59774837 0.87531026 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 8.3293373293 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.2752512177 -1.1399957362 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 3 + + Symmetry unique atoms + + 1 2 3 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a' 15 + a" 4 + + + Forming initial guess at 1.5s + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + + Starting SCF solution at 1.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9697325786 1.90D-02 9.36D-03 1.4 + 2 -75.9697591316 3.35D-04 1.31D-04 1.4 + 3 -75.9697591466 2.64D-06 1.37D-06 1.4 + + + Final RHF results + ------------------ + + Total SCF energy = -75.969759146598 + One-electron energy = -121.425727963848 + Two-electron energy = 37.126631487959 + Nuclear repulsion energy = 8.329337329291 + + Time for solution = 0.0s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + Final eigenvalues + ----------------- + + 1 + 1 -20.5820 + 2 -1.3060 + 3 -0.6548 + 4 -0.5481 + 5 -0.4954 + 6 0.1660 + 7 0.2786 + 8 0.9341 + 9 1.1044 + 10 1.1464 + 11 1.1664 + 12 1.3649 + 13 1.4460 + 14 2.0353 + 15 2.0528 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.305970D+00 Symmetry=a' + MO Center= 3.8D-02, -1.5D-01, 0.0D+00, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.480151 1 O s 6 0.468758 1 O s + 1 -0.212464 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.548180D-01 Symmetry=a' + MO Center= 6.5D-02, -4.1D-02, 0.0D+00, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.465173 1 O py 8 0.298898 1 O py + 16 -0.255032 2 H s 3 -0.202340 1 O px + 6 0.177975 1 O s 18 0.158426 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.481260D-01 Symmetry=a' + MO Center= -5.0D-02, 4.6D-02, 0.0D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.500813 1 O px 7 0.377650 1 O px + 6 -0.264804 1 O s 18 0.202569 3 H s + 19 0.189346 3 H s 4 0.154255 1 O py + + Vector 5 Occ=2.000000D+00 E=-4.953605D-01 Symmetry=a" + MO Center= -1.0D-01, -9.0D-02, 0.0D+00, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.644925 1 O pz 9 0.505868 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.660327D-01 Symmetry=a' + MO Center= 6.1D-01, 5.3D-01, 0.0D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.094304 3 H s 6 -0.994523 1 O s + 17 0.554377 2 H s 7 -0.471471 1 O px + 8 -0.271248 1 O py 3 -0.249369 1 O px + 4 -0.179100 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.786199D-01 Symmetry=a' + MO Center= 6.6D-01, -7.0D-01, 0.0D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.646031 2 H s 6 -0.733436 1 O s + 8 0.706926 1 O py 19 -0.688848 3 H s + 4 0.315887 1 O py 7 -0.236674 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.341070D-01 Symmetry=a' + MO Center= 4.8D-01, 7.7D-01, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.162952 3 H s 18 1.124859 3 H s + 6 0.565562 1 O s 16 -0.290375 2 H s + 11 0.265242 1 O dxy 17 0.238091 2 H s + 2 -0.226147 1 O s 3 -0.187189 1 O px + 7 0.180675 1 O px 4 -0.171584 1 O py + + Vector 9 Occ=0.000000D+00 E= 1.104372D+00 Symmetry=a' + MO Center= 1.2D-01, -2.0D-01, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.254559 1 O s 16 1.039847 2 H s + 2 -0.744245 1 O s 17 -0.646325 2 H s + 8 0.499593 1 O py 7 -0.404468 1 O px + 19 -0.373237 3 H s 15 -0.329567 1 O dzz + 18 0.239769 3 H s 10 -0.216703 1 O dxx + + Vector 10 Occ=0.000000D+00 E= 1.146447D+00 Symmetry=a' + MO Center= -4.4D-01, -2.9D-01, 0.0D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.483844 1 O s 3 0.784914 1 O px + 2 -0.677298 1 O s 7 -0.540619 1 O px + 16 -0.519163 2 H s 13 -0.312534 1 O dyy + 10 -0.283359 1 O dxx 8 -0.207599 1 O py + 15 -0.195128 1 O dzz + + Vector 11 Occ=0.000000D+00 E= 1.166395D+00 Symmetry=a" + MO Center= -1.2D-01, -8.6D-02, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.038843 1 O pz 5 0.959201 1 O pz + + Vector 12 Occ=0.000000D+00 E= 1.364939D+00 Symmetry=a' + MO Center= -8.9D-02, -2.6D-01, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.422868 1 O py 4 -1.004285 1 O py + 17 0.947934 2 H s 6 -0.596453 1 O s + 19 -0.469624 3 H s 2 0.244351 1 O s + 16 -0.178753 2 H s + + Vector 13 Occ=0.000000D+00 E= 1.446020D+00 Symmetry=a' + MO Center= 3.8D-01, -9.2D-02, 0.0D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.050304 1 O s 2 -1.258955 1 O s + 7 1.201032 1 O px 17 -0.868804 2 H s + 13 -0.605053 1 O dyy 3 -0.590786 1 O px + 18 -0.424425 3 H s 10 -0.387427 1 O dxx + 16 -0.330852 2 H s 19 -0.329272 3 H s + + Vector 14 Occ=0.000000D+00 E= 2.035347D+00 Symmetry=a' + MO Center= -1.6D-01, -8.2D-02, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.988838 1 O dxx 13 -0.650409 1 O dyy + 15 -0.290145 1 O dzz 6 -0.159964 1 O s + + Vector 15 Occ=0.000000D+00 E= 2.052786D+00 Symmetry=a" + MO Center= -1.3D-01, -7.5D-02, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.557286 1 O dyz 12 -0.757405 1 O dxz + + + center of mass + -------------- + x = -0.08468836 y = -0.13551743 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 5.092100399438 -0.819916020257 0.000000000000 + -0.819916020257 2.918917096628 0.000000000000 + 0.000000000000 0.000000000000 8.011017496066 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.82 2.00 0.91 2.80 0.97 2.08 0.06 + 2 H 1 0.56 0.47 0.09 + 3 H 1 0.62 0.37 0.25 + + 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 0.918916 0.000000 0.275251 + 1 0 1 0 0.076016 0.000000 -1.139996 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.345059 0.000000 2.617928 + 2 1 1 0 0.098318 0.000000 0.727347 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -3.013209 0.000000 5.172010 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -5.535673 0.000000 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.227259 -0.162857 0.000000 -0.073222 -0.110458 0.000000 + 2 H 0.963744 -1.491240 0.000000 -0.005053 0.005674 0.000000 + 3 H 1.129581 1.654097 0.000000 0.078275 0.104784 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.05 | + ---------------------------------------- + | WALL | 0.00 | 0.05 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 3 -75.96975915 -1.6D-03 0.00760 0.00439 0.04728 0.08588 1.6 + + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.94412 -0.00760 + 2*Stretch OH2 3 1 1.20000 0.13079 + 3 Bend HOH 3 1 2 101.37007 -0.00002 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.94412 -0.00760 + 2*Stretch OH2 3 1 1.20000 0.00000 + 3 Bend HOH 3 1 2 101.37007 -0.00002 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a' 15 + a" 4 + + + Forming initial guess at 1.6s + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + + Starting SCF solution at 1.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9697932813 9.23D-03 3.64D-03 1.5 + 2 -75.9697997640 3.54D-05 1.60D-05 1.5 + + + Final RHF results + ------------------ + + Total SCF energy = -75.969799763953 + One-electron energy = -121.389651895789 + Two-electron energy = 37.110861491207 + Nuclear repulsion energy = 8.308990640629 + + Time for solution = 0.0s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + Final eigenvalues + ----------------- + + 1 + 1 -20.5824 + 2 -1.3047 + 3 -0.6536 + 4 -0.5480 + 5 -0.4952 + 6 0.1660 + 7 0.2777 + 8 0.9342 + 9 1.1020 + 10 1.1451 + 11 1.1664 + 12 1.3639 + 13 1.4459 + 14 2.0359 + 15 2.0534 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.304720D+00 Symmetry=a' + MO Center= 3.6D-02, -1.5D-01, 0.0D+00, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.480312 1 O s 6 0.469880 1 O s + 1 -0.212560 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.536249D-01 Symmetry=a' + MO Center= 6.6D-02, -4.2D-02, 0.0D+00, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.465385 1 O py 8 0.299723 1 O py + 16 -0.254739 2 H s 3 -0.200426 1 O px + 6 0.175590 1 O s 18 0.158691 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.479523D-01 Symmetry=a' + MO Center= -5.0D-02, 4.7D-02, 0.0D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.501182 1 O px 7 0.377928 1 O px + 6 -0.265055 1 O s 18 0.202326 3 H s + 19 0.189238 3 H s 4 0.152916 1 O py + + Vector 5 Occ=2.000000D+00 E=-4.952434D-01 Symmetry=a" + MO Center= -1.0D-01, -8.9D-02, 0.0D+00, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.644982 1 O pz 9 0.505811 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.659539D-01 Symmetry=a' + MO Center= 6.1D-01, 5.3D-01, 0.0D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.092593 3 H s 6 0.994089 1 O s + 17 -0.557031 2 H s 7 0.472810 1 O px + 8 0.268507 1 O py 3 0.250418 1 O px + 4 0.177366 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.777500D-01 Symmetry=a' + MO Center= 6.6D-01, -7.0D-01, 0.0D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.636118 2 H s 6 -0.722362 1 O s + 8 0.707243 1 O py 19 -0.690747 3 H s + 4 0.317449 1 O py 7 -0.234557 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.342491D-01 Symmetry=a' + MO Center= 4.8D-01, 7.7D-01, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.163075 3 H s 18 1.124561 3 H s + 6 0.562778 1 O s 16 -0.292488 2 H s + 11 0.266274 1 O dxy 17 0.242583 2 H s + 2 -0.225498 1 O s 3 -0.186412 1 O px + 7 0.178848 1 O px 4 -0.171919 1 O py + + Vector 9 Occ=0.000000D+00 E= 1.101954D+00 Symmetry=a' + MO Center= 1.5D-01, -2.3D-01, 0.0D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.207440 1 O s 16 1.059683 2 H s + 2 -0.719023 1 O s 17 -0.664565 2 H s + 8 0.492495 1 O py 7 -0.374900 1 O px + 19 -0.368264 3 H s 15 -0.321916 1 O dzz + 18 0.244240 3 H s 10 -0.205564 1 O dxx + + Vector 10 Occ=0.000000D+00 E= 1.145075D+00 Symmetry=a' + MO Center= -4.7D-01, -2.7D-01, 0.0D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.533711 1 O s 3 0.784998 1 O px + 2 -0.709215 1 O s 7 -0.556974 1 O px + 16 -0.476295 2 H s 13 -0.318184 1 O dyy + 10 -0.292513 1 O dxx 15 -0.209407 1 O dzz + 8 -0.179640 1 O py + + Vector 11 Occ=0.000000D+00 E= 1.166374D+00 Symmetry=a" + MO Center= -1.2D-01, -8.4D-02, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.038870 1 O pz 5 0.959164 1 O pz + + Vector 12 Occ=0.000000D+00 E= 1.363888D+00 Symmetry=a' + MO Center= -9.5D-02, -2.5D-01, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.426287 1 O py 4 -1.004282 1 O py + 17 0.938979 2 H s 6 -0.590160 1 O s + 19 -0.469981 3 H s 2 0.240665 1 O s + 16 -0.168109 2 H s + + Vector 13 Occ=0.000000D+00 E= 1.445873D+00 Symmetry=a' + MO Center= 3.8D-01, -8.9D-02, 0.0D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.036334 1 O s 2 -1.254790 1 O s + 7 1.200842 1 O px 17 -0.857600 2 H s + 13 -0.604435 1 O dyy 3 -0.592651 1 O px + 18 -0.424441 3 H s 10 -0.386947 1 O dxx + 16 -0.332664 2 H s 19 -0.331096 3 H s + + Vector 14 Occ=0.000000D+00 E= 2.035875D+00 Symmetry=a' + MO Center= -1.6D-01, -8.1D-02, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.988848 1 O dxx 13 -0.650765 1 O dyy + 15 -0.289947 1 O dzz 6 -0.158882 1 O s + + Vector 15 Occ=0.000000D+00 E= 2.053407D+00 Symmetry=a" + MO Center= -1.3D-01, -7.4D-02, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.560449 1 O dyz 12 -0.750885 1 O dxz + + + center of mass + -------------- + x = -0.08640289 y = -0.13321429 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 5.105586068994 -0.808610184456 0.000000000000 + -0.808610184456 2.932651842853 0.000000000000 + 0.000000000000 0.000000000000 8.038237911847 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.81 2.00 0.91 2.80 0.97 2.08 0.06 + 2 H 1 0.56 0.47 0.09 + 3 H 1 0.62 0.37 0.25 + + 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 0.919674 0.000000 0.260828 + 1 0 1 0 0.074012 0.000000 -1.120621 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.347033 0.000000 2.629394 + 2 1 1 0 0.096801 0.000000 0.719080 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -3.011821 0.000000 5.181366 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -5.538935 0.000000 0.000000 + + + Parallel integral file used 1 records with 0 large values + + Line search: + step= 1.00 grad=-6.0D-05 hess= 2.0D-05 energy= -75.969800 mode=downhill + new step= 1.54 predicted energy= -75.969805 + + -------- + Step 4 + -------- + + + Geometry "geometry" -> "h2o_c2v" + -------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.12193754 -0.08392554 0.00000000 + 2 H 1.0000 0.51175750 -0.79245120 0.00000000 + 3 H 1.0000 0.59765926 0.87637673 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 8.2980946340 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.2530653848 -1.1101738714 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 3 + + Symmetry unique atoms + + 1 2 3 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a' 15 + a" 4 + + + Forming initial guess at 1.6s + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + + Starting SCF solution at 1.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9698038137 4.94D-03 1.95D-03 1.6 + 2 -75.9698056822 1.94D-05 8.90D-06 1.6 + + + Final RHF results + ------------------ + + Total SCF energy = -75.969805682197 + One-electron energy = -121.370305998494 + Two-electron energy = 37.102405682343 + Nuclear repulsion energy = 8.298094633954 + + Time for solution = 0.0s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + Final eigenvalues + ----------------- + + 1 + 1 -20.5827 + 2 -1.3041 + 3 -0.6530 + 4 -0.5479 + 5 -0.4952 + 6 0.1659 + 7 0.2773 + 8 0.9343 + 9 1.1006 + 10 1.1444 + 11 1.1664 + 12 1.3633 + 13 1.4458 + 14 2.0362 + 15 2.0537 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.304053D+00 Symmetry=a' + MO Center= 3.5D-02, -1.5D-01, 0.0D+00, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.480398 1 O s 6 0.470479 1 O s + 1 -0.212611 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.529837D-01 Symmetry=a' + MO Center= 6.6D-02, -4.2D-02, 0.0D+00, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.465508 1 O py 8 0.300170 1 O py + 16 -0.254575 2 H s 3 -0.199374 1 O px + 6 0.174300 1 O s 18 0.158838 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.478566D-01 Symmetry=a' + MO Center= -5.1D-02, 4.7D-02, 0.0D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.501380 1 O px 7 0.378081 1 O px + 6 -0.265200 1 O s 18 0.202191 3 H s + 19 0.189176 3 H s 4 0.152182 1 O py + + Vector 5 Occ=2.000000D+00 E=-4.951807D-01 Symmetry=a" + MO Center= -1.0D-01, -8.8D-02, 0.0D+00, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.645014 1 O pz 9 0.505779 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.659101D-01 Symmetry=a' + MO Center= 6.1D-01, 5.3D-01, 0.0D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.091651 3 H s 6 0.993850 1 O s + 17 -0.558479 2 H s 7 0.473534 1 O px + 8 0.267015 1 O py 3 0.250988 1 O px + 4 0.176420 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.772772D-01 Symmetry=a' + MO Center= 6.6D-01, -7.0D-01, 0.0D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.630771 2 H s 6 -0.716391 1 O s + 8 0.707406 1 O py 19 -0.691800 3 H s + 4 0.318288 1 O py 7 -0.233398 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.343249D-01 Symmetry=a' + MO Center= 4.8D-01, 7.7D-01, 0.0D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.163132 3 H s 18 1.124392 3 H s + 6 0.561258 1 O s 16 -0.293657 2 H s + 11 0.266831 1 O dxy 17 0.245027 2 H s + 2 -0.225135 1 O s 3 -0.185986 1 O px + 7 0.177863 1 O px 4 -0.172105 1 O py + + Vector 9 Occ=0.000000D+00 E= 1.100590D+00 Symmetry=a' + MO Center= 1.7D-01, -2.4D-01, 0.0D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.182682 1 O s 16 1.069117 2 H s + 2 -0.705567 1 O s 17 -0.673901 2 H s + 8 0.488035 1 O py 19 -0.365442 3 H s + 7 -0.359315 1 O px 15 -0.317745 1 O dzz + 18 0.246513 3 H s 11 -0.202553 1 O dxy + + Vector 10 Occ=0.000000D+00 E= 1.144401D+00 Symmetry=a' + MO Center= -4.8D-01, -2.5D-01, 0.0D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.558852 1 O s 3 0.784444 1 O px + 2 -0.725315 1 O s 7 -0.564773 1 O px + 16 -0.453962 2 H s 13 -0.320914 1 O dyy + 10 -0.297062 1 O dxx 15 -0.216652 1 O dzz + 8 -0.165578 1 O py + + Vector 11 Occ=0.000000D+00 E= 1.166363D+00 Symmetry=a" + MO Center= -1.2D-01, -8.4D-02, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.038886 1 O pz 5 0.959143 1 O pz + + Vector 12 Occ=0.000000D+00 E= 1.363342D+00 Symmetry=a' + MO Center= -9.8D-02, -2.5D-01, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.427991 1 O py 4 -1.004253 1 O py + 17 0.934087 2 H s 6 -0.586524 1 O s + 19 -0.470151 3 H s 2 0.238616 1 O s + 16 -0.162524 2 H s + + Vector 13 Occ=0.000000D+00 E= 1.445797D+00 Symmetry=a' + MO Center= 3.8D-01, -8.7D-02, 0.0D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.028880 1 O s 2 -1.252572 1 O s + 7 1.200735 1 O px 17 -0.851653 2 H s + 13 -0.604096 1 O dyy 3 -0.593661 1 O px + 18 -0.424436 3 H s 10 -0.386691 1 O dxx + 16 -0.333608 2 H s 19 -0.332052 3 H s + + Vector 14 Occ=0.000000D+00 E= 2.036160D+00 Symmetry=a' + MO Center= -1.6D-01, -8.0D-02, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.988852 1 O dxx 13 -0.650958 1 O dyy + 15 -0.289839 1 O dzz 6 -0.158301 1 O s + + Vector 15 Occ=0.000000D+00 E= 2.053742D+00 Symmetry=a" + MO Center= -1.3D-01, -7.3D-02, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.562165 1 O dyz 12 -0.747319 1 O dxz + + + center of mass + -------------- + x = -0.08732571 y = -0.13197234 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 5.112901158724 -0.802488831373 0.000000000000 + -0.802488831373 2.940060340081 0.000000000000 + 0.000000000000 0.000000000000 8.052961498805 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.81 2.00 0.91 2.80 0.97 2.08 0.06 + 2 H 1 0.56 0.47 0.09 + 3 H 1 0.62 0.37 0.25 + + 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 0.920082 0.000000 0.253065 + 1 0 1 0 0.072937 0.000000 -1.110174 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.348103 0.000000 2.635597 + 2 1 1 0 0.095982 0.000000 0.714574 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -3.011043 0.000000 5.186482 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -5.540691 0.000000 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.230429 -0.158596 0.000000 -0.078282 -0.104688 0.000000 + 2 H 0.967081 -1.497516 0.000000 -0.000094 0.000040 0.000000 + 3 H 1.129412 1.656112 0.000000 0.078375 0.104648 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.05 | + ---------------------------------------- + | WALL | 0.00 | 0.05 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 4 -75.96980568 -4.7D-05 0.00009 0.00006 0.00303 0.00628 1.7 + ok ok + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.95057 -0.00009 + 2*Stretch OH2 3 1 1.20000 0.13074 + 3 Bend HOH 3 1 2 101.34518 0.00004 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.95057 -0.00009 + 2*Stretch OH2 3 1 1.20000 0.00000 + 3 Bend HOH 3 1 2 101.34518 0.00004 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a' 15 + a" 4 + + + Forming initial guess at 1.7s + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + + Starting SCF solution at 1.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9698056979 3.26D-04 1.29D-04 1.7 + 2 -75.9698057066 7.75D-06 2.98D-06 1.7 + + + Final RHF results + ------------------ + + Total SCF energy = -75.969805706631 + One-electron energy = -121.369573624038 + Two-electron energy = 37.102030107395 + Nuclear repulsion energy = 8.297737810013 + + Time for solution = 0.0s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + Final eigenvalues + ----------------- + + 1 + 1 -20.5827 + 2 -1.3040 + 3 -0.6529 + 4 -0.5479 + 5 -0.4952 + 6 0.1659 + 7 0.2773 + 8 0.9343 + 9 1.1006 + 10 1.1444 + 11 1.1664 + 12 1.3633 + 13 1.4459 + 14 2.0361 + 15 2.0538 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.304045D+00 Symmetry=a' + MO Center= 3.5D-02, -1.5D-01, 0.0D+00, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.480398 1 O s 6 0.470500 1 O s + 1 -0.212612 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.529342D-01 Symmetry=a' + MO Center= 6.6D-02, -4.2D-02, 0.0D+00, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.465484 1 O py 8 0.300167 1 O py + 16 -0.254583 2 H s 3 -0.199473 1 O px + 6 0.174319 1 O s 18 0.158785 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.478897D-01 Symmetry=a' + MO Center= -5.1D-02, 4.8D-02, 0.0D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.501301 1 O px 7 0.378016 1 O px + 6 -0.265203 1 O s 18 0.202237 3 H s + 19 0.189215 3 H s 4 0.152293 1 O py + + Vector 5 Occ=2.000000D+00 E=-4.951894D-01 Symmetry=a" + MO Center= -1.0D-01, -8.8D-02, 0.0D+00, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.645019 1 O pz 9 0.505774 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.659083D-01 Symmetry=a' + MO Center= 6.1D-01, 5.3D-01, 0.0D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.091606 3 H s 6 0.993771 1 O s + 17 -0.558485 2 H s 7 0.473620 1 O px + 8 0.266991 1 O py 3 0.251029 1 O px + 4 0.176410 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.772512D-01 Symmetry=a' + MO Center= 6.6D-01, -7.0D-01, 0.0D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.630608 2 H s 6 -0.716190 1 O s + 8 0.707327 1 O py 19 -0.691865 3 H s + 4 0.318313 1 O py 7 -0.233444 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.342926D-01 Symmetry=a' + MO Center= 4.8D-01, 7.7D-01, 0.0D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.163107 3 H s 18 1.124243 3 H s + 6 0.561157 1 O s 16 -0.294181 2 H s + 11 0.266898 1 O dxy 17 0.245453 2 H s + 2 -0.225050 1 O s 3 -0.185928 1 O px + 7 0.177990 1 O px 4 -0.172036 1 O py + + Vector 9 Occ=0.000000D+00 E= 1.100558D+00 Symmetry=a' + MO Center= 1.7D-01, -2.4D-01, 0.0D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.183368 1 O s 16 1.069018 2 H s + 2 -0.705792 1 O s 17 -0.674249 2 H s + 8 0.487731 1 O py 19 -0.365792 3 H s + 7 -0.358776 1 O px 15 -0.317837 1 O dzz + 18 0.246932 3 H s 11 -0.202449 1 O dxy + + Vector 10 Occ=0.000000D+00 E= 1.144365D+00 Symmetry=a' + MO Center= -4.8D-01, -2.5D-01, 0.0D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.559017 1 O s 3 0.784460 1 O px + 2 -0.725497 1 O s 7 -0.564863 1 O px + 16 -0.453631 2 H s 13 -0.320916 1 O dyy + 10 -0.297162 1 O dxx 15 -0.216732 1 O dzz + 8 -0.165370 1 O py + + Vector 11 Occ=0.000000D+00 E= 1.166354D+00 Symmetry=a" + MO Center= -1.2D-01, -8.4D-02, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.038888 1 O pz 5 0.959140 1 O pz + + Vector 12 Occ=0.000000D+00 E= 1.363292D+00 Symmetry=a' + MO Center= -9.9D-02, -2.5D-01, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.427916 1 O py 4 -1.004226 1 O py + 17 0.934120 2 H s 6 -0.586939 1 O s + 19 -0.470133 3 H s 2 0.238788 1 O s + 16 -0.162423 2 H s + + Vector 13 Occ=0.000000D+00 E= 1.445903D+00 Symmetry=a' + MO Center= 3.8D-01, -8.7D-02, 0.0D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.028222 1 O s 2 -1.252264 1 O s + 7 1.200976 1 O px 17 -0.851144 2 H s + 13 -0.604042 1 O dyy 3 -0.593656 1 O px + 18 -0.424700 3 H s 10 -0.386758 1 O dxx + 16 -0.333980 2 H s 19 -0.331983 3 H s + + Vector 14 Occ=0.000000D+00 E= 2.036116D+00 Symmetry=a' + MO Center= -1.6D-01, -8.0D-02, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.988730 1 O dxx 13 -0.651333 1 O dyy + 15 -0.289383 1 O dzz 6 -0.158166 1 O s + + Vector 15 Occ=0.000000D+00 E= 2.053760D+00 Symmetry=a" + MO Center= -1.3D-01, -7.3D-02, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.561857 1 O dyz 12 -0.747962 1 O dxz + + + center of mass + -------------- + x = -0.08753488 y = -0.13194684 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 5.111557765178 -0.802377282860 0.000000000000 + -0.802377282860 2.941772960236 0.000000000000 + 0.000000000000 0.000000000000 8.053330725414 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.81 2.00 0.91 2.80 0.97 2.08 0.06 + 2 H 1 0.56 0.47 0.09 + 3 H 1 0.62 0.37 0.25 + + 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 0.920256 0.000000 0.251306 + 1 0 1 0 0.072881 0.000000 -1.109959 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.347879 0.000000 2.637038 + 2 1 1 0 0.095883 0.000000 0.714659 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -3.011969 0.000000 5.185105 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -5.540762 0.000000 0.000000 + + + Parallel integral file used 1 records with 0 large values + + Line search: + step= 1.00 grad=-4.7D-08 hess= 2.2D-08 energy= -75.969806 mode=accept + new step= 1.00 predicted energy= -75.969806 + + -------- + Step 5 + -------- + + + Geometry "geometry" -> "h2o_c2v" + -------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.12207056 -0.08390932 0.00000000 + 2 H 1.0000 0.51184621 -0.79235072 0.00000000 + 3 H 1.0000 0.59770357 0.87626004 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 8.2977378100 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.2513058022 -1.1099593747 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 3 + + Symmetry unique atoms + + 1 2 3 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a' 15 + a" 4 + + + The SCF is already converged + + Total SCF energy = -75.969805706631 + + NWChem Gradients Module + ----------------------- + + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.230680 -0.158566 0.000000 -0.078411 -0.104604 0.000000 + 2 H 0.967249 -1.497326 0.000000 -0.000002 -0.000000 0.000000 + 3 H 1.129496 1.655891 0.000000 0.078413 0.104604 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.05 | + ---------------------------------------- + | WALL | 0.00 | 0.05 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 5 -75.96980571 -2.4D-08 0.00000 0.00000 0.00014 0.00025 1.8 + ok ok ok ok + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.95065 -0.00000 + 2*Stretch OH2 3 1 1.20000 0.13073 + 3 Bend HOH 3 1 2 101.32125 0.00000 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.95065 -0.00000 + 2*Stretch OH2 3 1 1.20000 -0.00000 + 3 Bend HOH 3 1 2 101.32125 0.00000 + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 5 -75.96980571 -2.4D-08 0.00000 0.00000 0.00014 0.00025 1.8 + ok ok ok ok + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.95065 -0.00000 + 2*Stretch OH2 3 1 1.20000 0.13073 + 3 Bend HOH 3 1 2 101.32125 0.00000 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.95065 -0.00000 + 2*Stretch OH2 3 1 1.20000 -0.00000 + 3 Bend HOH 3 1 2 101.32125 0.00000 + + + + Geometry "geometry" -> "h2o_c2v" + -------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.12207056 -0.08390932 0.00000000 + 2 H 1.0000 0.51184621 -0.79235072 0.00000000 + 3 H 1.0000 0.59770357 0.87626004 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 8.2977378100 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.2513058022 -1.1099593747 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 3 + + Symmetry unique atoms + + 1 2 3 + + + Final and change from initial internal coordinates + -------------------------------------------------- + + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Change + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.95065 -0.24935 + 2*Stretch OH2 3 1 1.20000 -0.00000 + 3 Bend HOH 3 1 2 101.32125 -6.67875 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H | 1 O | 1.79647 | 0.95065 + ------------------------------------------------------------------------------ + number of included internuclear distances: 1 + ============================================================================== + + + + + Task times cpu: 0.9s wall: 0.9s + + + NWChem Input Module + ------------------- + + + + Deleted DRIVER restart files + + + + NWChem Geometry Optimization + ---------------------------- + + + 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) = 20 + 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 = user + + + ------------------- + Energy Minimization + ------------------- + + + Names of Z-matrix variables + 1 OH1 2 OH2 3 HOH + + Variables with the same non-blank name are constrained to be equal + + + Number of frozen variables = 1 + Frozen variables = 2 + + Using diagonal initial Hessian + Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 + + -------- + Step 0 + -------- + + + Geometry "geometry" -> "h2o_cs" + ------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.14106846 -0.00000000 0.00000000 + 2 H 1.0000 0.56427384 -0.97082039 0.00000000 + 3 H1 1.0000 0.56427384 0.97082039 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + H1 1.007825 + + + Effective nuclear repulsion energy (a.u.) 7.3282379250 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 3 + + Symmetry unique atoms + + 1 2 3 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + H1 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a' 15 + a" 4 + + + Forming initial guess at 1.9s + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + + Starting SCF solution at 1.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.874D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9114937246 4.50D-01 1.85D-01 1.8 + 2 -75.9255746442 1.85D-01 9.86D-02 1.8 + 3 -75.9278671601 1.19D-02 4.57D-03 1.8 + 4 -75.9278877726 1.17D-04 6.55D-05 1.8 + 5 -75.9278877753 4.29D-06 1.97D-06 1.8 + + + Final RHF results + ------------------ + + Total SCF energy = -75.927887775287 + One-electron energy = -119.592298808721 + Two-electron energy = 36.336173108475 + Nuclear repulsion energy = 7.328237924958 + + Time for solution = 0.0s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + Final eigenvalues + ----------------- + + 1 + 1 -20.6012 + 2 -1.2501 + 3 -0.5989 + 4 -0.5216 + 5 -0.4882 + 6 0.1453 + 7 0.2280 + 8 0.9418 + 9 0.9530 + 10 1.1327 + 11 1.1677 + 12 1.3621 + 13 1.4022 + 14 2.0765 + 15 2.0800 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.250097D+00 Symmetry=a' + MO Center= -3.4D-02, -2.7D-07, 0.0D+00, r^2= 5.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.511379 1 O s 2 0.490735 1 O s + 1 -0.217990 1 O s + + Vector 3 Occ=2.000000D+00 E=-5.988839D-01 Symmetry=a' + MO Center= 1.3D-01, 5.7D-07, 0.0D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.470700 1 O py 8 0.335312 1 O py + 16 -0.206756 2 H s 18 0.206756 3 H s + 17 -0.171527 2 H s 19 0.171527 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.215883D-01 Symmetry=a' + MO Center= -6.1D-02, 8.5D-07, 0.0D+00, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.530124 1 O px 7 0.405236 1 O px + 6 -0.258526 1 O s + + Vector 5 Occ=2.000000D+00 E=-4.882243D-01 Symmetry=a" + MO Center= -1.3D-01, 5.0D-08, 0.0D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.649345 1 O pz 9 0.501330 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.452812D-01 Symmetry=a' + MO Center= 5.6D-01, -6.1D-06, 0.0D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.922166 1 O s 17 -0.822333 2 H s + 19 -0.822328 3 H s 7 0.498957 1 O px + 3 0.300246 1 O px + + Vector 7 Occ=0.000000D+00 E= 2.280095D-01 Symmetry=a' + MO Center= 5.4D-01, 5.0D-06, 0.0D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.973820 2 H s 19 -0.973824 3 H s + 8 0.721685 1 O py 4 0.392560 1 O py + + Vector 8 Occ=0.000000D+00 E= 9.418223D-01 Symmetry=a' + MO Center= 6.0D-01, -4.9D-05, 0.0D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.818493 2 H s 18 0.818449 3 H s + 6 0.776887 1 O s 17 -0.770763 2 H s + 19 -0.770717 3 H s 2 -0.344766 1 O s + 3 -0.306889 1 O px 15 -0.186019 1 O dzz + + Vector 9 Occ=0.000000D+00 E= 9.530188D-01 Symmetry=a' + MO Center= 4.5D-01, 4.9D-05, 0.0D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.886054 2 H s 19 0.886094 3 H s + 16 0.835914 2 H s 18 -0.835956 3 H s + 11 -0.339140 1 O dxy 4 0.268009 1 O py + + Vector 10 Occ=0.000000D+00 E= 1.132664D+00 Symmetry=a' + MO Center= -6.3D-01, -3.5D-07, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.112032 1 O s 2 -1.063369 1 O s + 3 0.646814 1 O px 7 -0.566727 1 O px + 10 -0.380566 1 O dxx 13 -0.372380 1 O dyy + 15 -0.364923 1 O dzz 17 -0.259808 2 H s + 19 -0.259807 3 H s + + Vector 11 Occ=0.000000D+00 E= 1.167741D+00 Symmetry=a" + MO Center= -1.4D-01, -1.0D-08, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.041170 1 O pz 5 0.956241 1 O pz + + Vector 12 Occ=0.000000D+00 E= 1.362147D+00 Symmetry=a' + MO Center= -2.7D-01, -6.6D-07, 0.0D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.420889 1 O py 4 -0.974140 1 O py + 17 0.428749 2 H s 19 -0.428747 3 H s + 11 -0.247934 1 O dxy 16 0.151423 2 H s + 18 -0.151421 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.402187D+00 Symmetry=a' + MO Center= 3.8D-01, 1.1D-06, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.478930 1 O s 2 -1.111258 1 O s + 7 1.111847 1 O px 3 -0.689734 1 O px + 13 -0.560196 1 O dyy 17 -0.430085 2 H s + 19 -0.430087 3 H s 10 -0.335463 1 O dxx + 16 -0.329647 2 H s 18 -0.329648 3 H s + + Vector 14 Occ=0.000000D+00 E= 2.076462D+00 Symmetry=a' + MO Center= -1.8D-01, -2.0D-08, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.009239 1 O dxx 13 -0.555854 1 O dyy + 15 -0.409762 1 O dzz + + Vector 15 Occ=0.000000D+00 E= 2.079961D+00 Symmetry=a" + MO Center= -1.4D-01, -3.3D-08, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 1 O dyz + + + center of mass + -------------- + x = -0.11740896 y = -0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 6.784073987188 0.000000000000 0.000000000000 + 0.000000000000 3.180293791169 0.000000000000 + 0.000000000000 0.000000000000 9.964367778357 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.77 2.00 0.92 2.70 0.99 2.12 0.05 + 2 H 1 0.61 0.37 0.25 + 3 H 1 0.61 0.37 0.25 + + 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 0.892668 0.000000 0.000000 + 1 0 1 0 -0.000005 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.549773 0.000000 2.842612 + 2 1 1 0 -0.000003 0.000000 -0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.543325 0.000000 6.731401 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -5.718032 0.000000 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.266581 -0.000000 0.000000 -0.135501 0.000000 0.000000 + 2 H 1.066323 -1.834585 0.000000 0.067751 -0.113167 0.000000 + 3 H1 1.066323 1.834585 0.000000 0.067751 0.113166 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.09 | + ---------------------------------------- + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -75.92788778 0.0D+00 0.13138 0.07628 0.00000 0.00000 2.0 + + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 1.20000 0.13138 + 2*Stretch OH2 3 1 1.20000 0.13138 + 3 Bend HOH 3 1 2 108.00000 0.01405 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 1.20000 0.13138 + 2*Stretch OH2 3 1 1.20000 -0.00000 + 3 Bend HOH 3 1 2 108.00000 0.01405 + + Restricting large step in mode 1 eval= 2.3D-01 step=-5.8D-01 new=-3.0D-01 + Restricting large step in mode 3 eval= 4.4D-02 step=-3.2D-01 new=-3.0D-01 + Restricting overall step due to large component. alpha= 1.00 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + H1 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a' 15 + a" 4 + + + Forming initial guess at 2.0s + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + + Starting SCF solution at 2.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9563152249 2.79D-01 1.06D-01 2.0 + 2 -75.9617717126 9.96D-02 5.08D-02 2.0 + 3 -75.9625364995 6.82D-03 2.66D-03 2.0 + 4 -75.9625416833 2.77D-05 1.40D-05 2.0 + + + Final RHF results + ------------------ + + Total SCF energy = -75.962541683283 + One-electron energy = -120.645755051302 + Two-electron energy = 36.779488767377 + Nuclear repulsion energy = 7.903724600642 + + Time for solution = 0.0s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + Final eigenvalues + ----------------- + + 1 + 1 -20.5936 + 2 -1.2825 + 3 -0.6256 + 4 -0.5474 + 5 -0.4943 + 6 0.1631 + 7 0.2560 + 8 0.9334 + 9 1.0391 + 10 1.1310 + 11 1.1650 + 12 1.3466 + 13 1.4545 + 14 2.0427 + 15 2.0667 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.282468D+00 Symmetry=a' + MO Center= -1.1D-02, -9.3D-02, 0.0D+00, r^2= 5.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.490473 1 O s 2 0.483812 1 O s + 1 -0.214597 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.255617D-01 Symmetry=a' + MO Center= 7.6D-02, -6.2D-02, 0.0D+00, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.467984 1 O py 8 0.315438 1 O py + 16 -0.246684 2 H s 3 -0.164935 1 O px + 17 -0.163486 2 H s 18 0.162871 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.474474D-01 Symmetry=a' + MO Center= -7.0D-02, 5.9D-02, 0.0D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.502891 1 O px 7 0.378315 1 O px + 6 -0.270062 1 O s 18 0.198693 3 H s + 19 0.187609 3 H s 2 -0.152031 1 O s + + Vector 5 Occ=2.000000D+00 E=-4.942733D-01 Symmetry=a" + MO Center= -1.4D-01, -6.0D-02, 0.0D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.647031 1 O pz 9 0.503689 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.631210D-01 Symmetry=a' + MO Center= 6.1D-01, 4.2D-01, 0.0D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.038692 3 H s 6 0.977095 1 O s + 17 -0.626167 2 H s 7 0.505738 1 O px + 3 0.275734 1 O px 8 0.202842 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.560377D-01 Symmetry=a' + MO Center= 6.2D-01, -5.3D-01, 0.0D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.414480 2 H s 19 -0.755100 3 H s + 8 0.703300 1 O py 6 -0.474111 1 O s + 4 0.350408 1 O py 7 -0.186933 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.333521D-01 Symmetry=a' + MO Center= 4.6D-01, 6.8D-01, 0.0D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.151533 3 H s 18 1.091719 3 H s + 6 0.463055 1 O s 16 -0.414331 2 H s + 17 0.408587 2 H s 11 0.294879 1 O dxy + 2 -0.188981 1 O s 4 -0.177018 1 O py + 3 -0.153040 1 O px + + Vector 9 Occ=0.000000D+00 E= 1.039063D+00 Symmetry=a' + MO Center= 4.7D-01, -4.9D-01, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.101203 2 H s 17 -0.889372 2 H s + 6 0.870281 1 O s 2 -0.475738 1 O s + 18 0.367592 3 H s 19 -0.364360 3 H s + 3 -0.303039 1 O px 8 0.236728 1 O py + 15 -0.237577 1 O dzz 11 -0.178962 1 O dxy + + Vector 10 Occ=0.000000D+00 E= 1.131016D+00 Symmetry=a' + MO Center= -6.5D-01, -5.4D-02, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.972767 1 O s 2 -0.985073 1 O s + 3 0.699770 1 O px 7 -0.598425 1 O px + 10 -0.365837 1 O dxx 13 -0.357547 1 O dyy + 15 -0.333305 1 O dzz 19 -0.202717 3 H s + 17 -0.178558 2 H s + + Vector 11 Occ=0.000000D+00 E= 1.165040D+00 Symmetry=a" + MO Center= -1.5D-01, -5.7D-02, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.039901 1 O pz 5 0.957804 1 O pz + + Vector 12 Occ=0.000000D+00 E= 1.346638D+00 Symmetry=a' + MO Center= -2.0D-01, -1.4D-01, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.433496 1 O py 4 -0.996717 1 O py + 17 0.737986 2 H s 19 -0.473081 3 H s + 6 -0.379321 1 O s + + Vector 13 Occ=0.000000D+00 E= 1.454526D+00 Symmetry=a' + MO Center= 3.3D-01, -3.9D-02, 0.0D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.738585 1 O s 7 1.213057 1 O px + 2 -1.159917 1 O s 17 -0.636732 2 H s + 3 -0.630430 1 O px 13 -0.582962 1 O dyy + 18 -0.439555 3 H s 10 -0.386863 1 O dxx + 16 -0.383828 2 H s 19 -0.347660 3 H s + + Vector 14 Occ=0.000000D+00 E= 2.042679D+00 Symmetry=a' + MO Center= -1.9D-01, -5.5D-02, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.974964 1 O dxx 13 -0.691817 1 O dyy + 15 -0.243060 1 O dzz + + Vector 15 Occ=0.000000D+00 E= 2.066750D+00 Symmetry=a" + MO Center= -1.6D-01, -4.9D-02, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.603796 1 O dyz 12 -0.653569 1 O dxz + + + center of mass + -------------- + x = -0.13896093 y = -0.09028759 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 5.282475541849 -0.530741740759 0.000000000000 + -0.530741740759 3.371668710375 0.000000000000 + 0.000000000000 0.000000000000 8.654144252224 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.80 2.00 0.92 2.75 0.98 2.09 0.06 + 2 H 1 0.58 0.43 0.15 + 3 H 1 0.63 0.37 0.26 + + 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 0.947182 0.000000 -0.181299 + 1 0 1 0 0.043204 0.000000 -0.759515 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.364742 0.000000 3.017276 + 2 1 1 0 0.042806 0.000000 0.501060 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -3.069206 0.000000 5.294481 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -5.609124 0.000000 0.000000 + + + Parallel integral file used 1 records with 0 large values + + Line search: + step= 1.00 grad=-4.4D-02 hess= 9.0D-03 energy= -75.962542 mode=downhill + new step= 2.43 predicted energy= -75.980915 + + -------- + Step 1 + -------- + + + Geometry "geometry" -> "h2o_cs" + ------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.14895183 -0.14356387 0.00000000 + 2 H 1.0000 0.50678580 -0.62599141 0.00000000 + 3 H1 1.0000 0.62964526 0.76955528 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + H1 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.1058179255 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.1042818253 -1.8990746584 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 3 + + Symmetry unique atoms + + 1 2 3 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + H1 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a' 15 + a" 4 + + + Forming initial guess at 2.1s + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + + Starting SCF solution at 2.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9105778371 5.68D-01 2.21D-01 2.0 + 2 -75.9308017930 1.90D-01 9.41D-02 2.0 + 3 -75.9334884917 1.18D-02 5.82D-03 2.0 + 4 -75.9335052995 6.84D-05 3.09D-05 2.0 + + + Final RHF results + ------------------ + + Total SCF energy = -75.933505299515 + One-electron energy = -122.681544352440 + Two-electron energy = 37.642221127401 + Nuclear repulsion energy = 9.105817925524 + + Time for solution = 0.0s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a' 14 a' 15 a" + + Final eigenvalues + ----------------- + + 1 + 1 -20.5754 + 2 -1.3672 + 3 -0.6753 + 4 -0.5736 + 5 -0.5069 + 6 0.1605 + 7 0.3009 + 8 0.9040 + 9 1.1117 + 10 1.1618 + 11 1.2397 + 12 1.4384 + 13 1.5049 + 14 1.9957 + 15 2.0329 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.367208D+00 Symmetry=a' + MO Center= 7.0D-02, -2.2D-01, 0.0D+00, r^2= 4.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.472251 1 O s 6 0.418979 1 O s + 1 -0.208278 1 O s 16 0.192100 2 H s + + Vector 3 Occ=2.000000D+00 E=-6.753233D-01 Symmetry=a' + MO Center= -8.8D-02, -6.9D-02, 0.0D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.400029 1 O py 3 0.365221 1 O px + 6 -0.307657 1 O s 16 0.267366 2 H s + 8 -0.236287 1 O py 7 0.196183 1 O px + + Vector 4 Occ=2.000000D+00 E=-5.736438D-01 Symmetry=a' + MO Center= 6.8D-03, 4.2D-02, 0.0D+00, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.392405 1 O px 4 0.306113 1 O py + 7 0.299009 1 O px 18 0.242129 3 H s + 8 0.226690 1 O py 6 -0.224835 1 O s + 19 0.222444 3 H s + + Vector 5 Occ=2.000000D+00 E=-5.069295D-01 Symmetry=a" + MO Center= -1.3D-01, -1.5D-01, 0.0D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.646387 1 O pz 9 0.503936 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.605254D-01 Symmetry=a' + MO Center= 6.5D-01, 5.1D-01, 0.0D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.095422 3 H s 6 -0.964047 1 O s + 17 0.489435 2 H s 7 -0.453409 1 O px + 8 -0.351045 1 O py 4 -0.234617 1 O py + 3 -0.226510 1 O px + + Vector 7 Occ=0.000000D+00 E= 3.009376D-01 Symmetry=a' + MO Center= 7.7D-01, -7.0D-01, 0.0D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.006059 2 H s 6 -1.080699 1 O s + 19 -0.754044 3 H s 8 0.641316 1 O py + 7 -0.341832 1 O px 4 0.269744 1 O py + + Vector 8 Occ=0.000000D+00 E= 9.039655D-01 Symmetry=a' + MO Center= 4.6D-01, 6.5D-01, 0.0D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.167085 3 H s 18 1.063025 3 H s + 6 0.672939 1 O s 16 -0.398346 2 H s + 7 0.363699 1 O px 11 0.230317 1 O dxy + 2 -0.214601 1 O s 3 -0.212790 1 O px + 17 0.189757 2 H s 8 -0.188041 1 O py + + Vector 9 Occ=0.000000D+00 E= 1.111748D+00 Symmetry=a' + MO Center= -5.7D-01, 7.3D-02, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.804388 1 O s 2 -0.993607 1 O s + 7 -0.732153 1 O px 3 0.536024 1 O px + 19 -0.403378 3 H s 16 0.386336 2 H s + 15 -0.374747 1 O dzz 10 -0.353094 1 O dxx + 8 0.345491 1 O py 13 -0.325413 1 O dyy + + Vector 10 Occ=0.000000D+00 E= 1.161846D+00 Symmetry=a" + MO Center= -1.5D-01, -1.4D-01, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.039712 1 O pz 5 0.958117 1 O pz + + Vector 11 Occ=0.000000D+00 E= 1.239694D+00 Symmetry=a' + MO Center= -1.0D-01, -3.3D-01, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.093636 1 O py 16 0.791898 2 H s + 3 -0.556100 1 O px 4 -0.542588 1 O py + 19 -0.505863 3 H s 6 -0.490911 1 O s + 17 0.211466 2 H s 11 -0.201810 1 O dxy + 18 0.197870 3 H s + + Vector 12 Occ=0.000000D+00 E= 1.438380D+00 Symmetry=a' + MO Center= 2.3D-01, -5.1D-01, 0.0D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.362848 1 O s 17 -1.359656 2 H s + 8 -0.963914 1 O py 4 0.802652 1 O py + 2 -0.659661 1 O s 16 0.636698 2 H s + 3 -0.443696 1 O px 7 0.343346 1 O px + 19 0.332318 3 H s 15 -0.302924 1 O dzz + + Vector 13 Occ=0.000000D+00 E= 1.504872D+00 Symmetry=a' + MO Center= 2.3D-01, -7.2D-02, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.157878 1 O s 7 1.336597 1 O px + 2 -1.176542 1 O s 17 -0.991185 2 H s + 18 -0.577258 3 H s 16 -0.544472 2 H s + 13 -0.519572 1 O dyy 10 -0.498096 1 O dxx + 3 -0.430781 1 O px 4 -0.218114 1 O py + + Vector 14 Occ=0.000000D+00 E= 1.995712D+00 Symmetry=a' + MO Center= -1.7D-01, -1.4D-01, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 -0.863421 1 O dyy 10 0.812082 1 O dxx + 11 0.427071 1 O dxy + + Vector 15 Occ=0.000000D+00 E= 2.032879D+00 Symmetry=a" + MO Center= -1.7D-01, -1.3D-01, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.403698 1 O dxz 14 -1.012781 1 O dyz + + + center of mass + -------------- + x = -0.12980550 y = -0.22575322 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.801067221513 -1.295779517946 0.000000000000 + -1.295779517946 3.314985308948 0.000000000000 + 0.000000000000 0.000000000000 7.116052530461 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.78 2.00 0.92 2.86 0.94 2.00 0.07 + 2 H 1 0.57 0.54 0.03 + 3 H 1 0.65 0.38 0.27 + + 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 0.981336 0.000000 -0.104282 + 1 0 1 0 0.135917 0.000000 -1.899075 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.111853 0.000000 2.966762 + 2 1 1 0 0.116975 0.000000 1.208363 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -3.629046 0.000000 4.103029 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -5.431132 0.000000 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.281478 -0.271296 0.000000 0.089009 -0.259840 0.000000 + 2 H 0.957686 -1.182952 0.000000 -0.186925 0.184932 0.000000 + 3 H1 1.189857 1.454249 0.000000 0.097916 0.074908 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.09 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -75.93350530 -5.6D-03 0.26016 0.15127 0.27766 0.66571 2.2 + + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.81408 -0.26016 + 2*Stretch OH2 3 1 1.20000 0.12053 + 3 Bend HOH 3 1 2 85.88848 -0.03109 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.81408 -0.26016 + 2*Stretch OH2 3 1 1.20000 -0.00000 + 3 Bend HOH 3 1 2 85.88848 -0.03109 + + Restricting large step in mode 1 eval= 4.2D-02 step= 4.9D-01 new= 3.0D-01 + Restricting large step in mode 2 eval= 5.2D-01 step= 5.0D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.96 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + H1 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a' 15 + a" 4 + + + Forming initial guess at 2.2s + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a' 14 a' 15 a" + + + Starting SCF solution at 2.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9578610162 3.92D-01 1.62D-01 2.2 + 2 -75.9673445867 1.29D-01 6.28D-02 2.2 + 3 -75.9685803161 8.66D-03 5.51D-03 2.2 + 4 -75.9685925471 7.02D-05 3.50D-05 2.2 + + + Final RHF results + ------------------ + + Total SCF energy = -75.968592547138 + One-electron energy = -121.283802601818 + Two-electron energy = 37.050445011633 + Nuclear repulsion energy = 8.264765043047 + + Time for solution = 0.0s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + Final eigenvalues + ----------------- + + 1 + 1 -20.5877 + 2 -1.3057 + 3 -0.6431 + 4 -0.5571 + 5 -0.4978 + 6 0.1651 + 7 0.2731 + 8 0.9243 + 9 1.0998 + 10 1.1384 + 11 1.1641 + 12 1.3533 + 13 1.4746 + 14 2.0249 + 15 2.0563 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.305738D+00 Symmetry=a' + MO Center= 1.3D-02, -1.4D-01, 0.0D+00, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.480028 1 O s 6 0.472148 1 O s + 1 -0.212449 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.431196D-01 Symmetry=a' + MO Center= 2.9D-02, -6.7D-02, 0.0D+00, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.454131 1 O py 8 0.294030 1 O py + 16 -0.258341 2 H s 3 -0.237514 1 O px + 6 0.190301 1 O s 17 -0.150269 2 H s + + Vector 4 Occ=2.000000D+00 E=-5.570511D-01 Symmetry=a' + MO Center= -5.1D-02, 6.4D-02, 0.0D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.475070 1 O px 7 0.356946 1 O px + 6 -0.261235 1 O s 18 0.216675 3 H s + 19 0.201473 3 H s 4 0.192318 1 O py + 2 -0.150345 1 O s + + Vector 5 Occ=2.000000D+00 E=-4.978272D-01 Symmetry=a" + MO Center= -1.4D-01, -8.8D-02, 0.0D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.646130 1 O pz 9 0.504545 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.650660D-01 Symmetry=a' + MO Center= 6.3D-01, 5.0D-01, 0.0D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.083343 3 H s 6 -0.973486 1 O s + 17 0.550773 2 H s 7 -0.491177 1 O px + 8 -0.268738 1 O py 3 -0.258597 1 O px + 4 -0.178862 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.730503D-01 Symmetry=a' + MO Center= 6.7D-01, -6.5D-01, 0.0D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.618692 2 H s 19 -0.706687 3 H s + 6 -0.695102 1 O s 8 0.685434 1 O py + 4 0.320346 1 O py 7 -0.251553 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.242903D-01 Symmetry=a' + MO Center= 4.6D-01, 6.8D-01, 0.0D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.159833 3 H s 18 1.086393 3 H s + 6 0.535901 1 O s 16 -0.403070 2 H s + 17 0.339906 2 H s 11 0.276843 1 O dxy + 7 0.208470 1 O px 2 -0.204987 1 O s + 3 -0.172139 1 O px 4 -0.151313 1 O py + + Vector 9 Occ=0.000000D+00 E= 1.099848D+00 Symmetry=a' + MO Center= 1.6D-01, -1.7D-01, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.484842 1 O s 16 0.987566 2 H s + 2 -0.832947 1 O s 17 -0.710057 2 H s + 19 -0.448570 3 H s 8 0.428175 1 O py + 15 -0.361269 1 O dzz 18 0.319574 3 H s + 7 -0.308943 1 O px 10 -0.221066 1 O dxx + + Vector 10 Occ=0.000000D+00 E= 1.138358D+00 Symmetry=a' + MO Center= -4.6D-01, -2.7D-01, 0.0D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.449622 1 O s 3 0.792593 1 O px + 2 -0.677790 1 O s 7 -0.546682 1 O px + 16 -0.493981 2 H s 13 -0.302495 1 O dyy + 10 -0.298219 1 O dxx 15 -0.195228 1 O dzz + 8 -0.185837 1 O py + + Vector 11 Occ=0.000000D+00 E= 1.164139D+00 Symmetry=a" + MO Center= -1.5D-01, -8.4D-02, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.039435 1 O pz 5 0.958398 1 O pz + + Vector 12 Occ=0.000000D+00 E= 1.353339D+00 Symmetry=a' + MO Center= -1.1D-01, -2.6D-01, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.399036 1 O py 4 -0.997672 1 O py + 17 0.950056 2 H s 6 -0.649210 1 O s + 19 -0.475399 3 H s 2 0.266473 1 O s + 16 -0.165406 2 H s + + Vector 13 Occ=0.000000D+00 E= 1.474559D+00 Symmetry=a' + MO Center= 3.1D-01, -5.8D-02, 0.0D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.898876 1 O s 7 1.261231 1 O px + 2 -1.186124 1 O s 17 -0.768237 2 H s + 3 -0.586509 1 O px 13 -0.580103 1 O dyy + 18 -0.487516 3 H s 10 -0.417044 1 O dxx + 16 -0.414339 2 H s 19 -0.299744 3 H s + + Vector 14 Occ=0.000000D+00 E= 2.024942D+00 Symmetry=a' + MO Center= -1.9D-01, -8.2D-02, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.943316 1 O dxx 13 -0.750422 1 O dyy + 11 0.173253 1 O dxy 15 -0.161338 1 O dzz + + Vector 15 Occ=0.000000D+00 E= 2.056270D+00 Symmetry=a" + MO Center= -1.6D-01, -7.2D-02, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.430678 1 O dyz 12 -0.975453 1 O dxz + + + center of mass + -------------- + x = -0.13725841 y = -0.13300310 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.705076768100 -0.808287003402 0.000000000000 + -0.808287003402 3.363932097526 0.000000000000 + 0.000000000000 0.000000000000 8.069008865626 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.80 2.00 0.92 2.78 0.97 2.07 0.06 + 2 H 1 0.56 0.46 0.10 + 3 H 1 0.63 0.37 0.26 + + 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 0.961859 0.000000 -0.166977 + 1 0 1 0 0.066368 0.000000 -1.118845 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.281252 0.000000 3.010583 + 2 1 1 0 0.076820 0.000000 0.762884 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -3.268685 0.000000 4.783600 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -5.549358 0.000000 0.000000 + + + Parallel integral file used 1 records with 0 large values + + Line search: + step= 0.96 grad=-8.5D-02 hess= 5.0D-02 energy= -75.968593 mode=downhill + new step= 0.85 predicted energy= -75.969276 + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "h2o_cs" + ------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.15396127 -0.09149684 0.00000000 + 2 H 1.0000 0.52966745 -0.74093865 0.00000000 + 3 H1 1.0000 0.61177304 0.83243550 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + H1 1.007825 + + + Effective nuclear repulsion energy (a.u.) 8.3533509958 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.1705471118 -1.2103277101 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 3 + + Symmetry unique atoms + + 1 2 3 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + H1 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a' 15 + a" 4 + + + Forming initial guess at 2.3s + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + + Starting SCF solution at 2.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9679909855 4.22D-02 1.73D-02 2.2 + 2 -75.9681215087 9.26D-04 5.23D-04 2.2 + 3 -75.9681216295 6.38D-06 2.97D-06 2.2 + + + Final RHF results + ------------------ + + Total SCF energy = -75.968121629531 + One-electron energy = -121.436189982204 + Two-electron energy = 37.114717356916 + Nuclear repulsion energy = 8.353350995757 + + Time for solution = 0.0s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + Final eigenvalues + ----------------- + + 1 + 1 -20.5864 + 2 -1.3119 + 3 -0.6469 + 4 -0.5593 + 5 -0.4988 + 6 0.1650 + 7 0.2767 + 8 0.9218 + 9 1.1087 + 10 1.1457 + 11 1.1639 + 12 1.3569 + 13 1.4795 + 14 2.0207 + 15 2.0537 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.311897D+00 Symmetry=a' + MO Center= 1.8D-02, -1.5D-01, 0.0D+00, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.479139 1 O s 6 0.467141 1 O s + 1 -0.211933 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.469396D-01 Symmetry=a' + MO Center= 1.6D-02, -6.7D-02, 0.0D+00, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.449228 1 O py 8 0.287969 1 O py + 16 -0.260301 2 H s 3 -0.254658 1 O px + 6 0.205186 1 O s + + Vector 4 Occ=2.000000D+00 E=-5.593294D-01 Symmetry=a' + MO Center= -4.5D-02, 6.3D-02, 0.0D+00, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.466467 1 O px 7 0.350594 1 O px + 6 -0.258032 1 O s 18 0.220568 3 H s + 4 0.207197 1 O py 19 0.204562 3 H s + 8 0.159295 1 O py + + Vector 5 Occ=2.000000D+00 E=-4.988100D-01 Symmetry=a" + MO Center= -1.4D-01, -9.5D-02, 0.0D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.646030 1 O pz 9 0.504620 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.650143D-01 Symmetry=a' + MO Center= 6.3D-01, 5.1D-01, 0.0D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.088663 3 H s 6 -0.971644 1 O s + 17 0.538062 2 H s 7 -0.487569 1 O px + 8 -0.281269 1 O py 3 -0.254820 1 O px + 4 -0.187211 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.766621D-01 Symmetry=a' + MO Center= 6.8D-01, -6.7D-01, 0.0D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.663824 2 H s 6 -0.742203 1 O s + 19 -0.703710 3 H s 8 0.680216 1 O py + 4 0.313622 1 O py 7 -0.265004 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.218354D-01 Symmetry=a' + MO Center= 4.6D-01, 6.7D-01, 0.0D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.161321 3 H s 18 1.083729 3 H s + 6 0.551648 1 O s 16 -0.403232 2 H s + 17 0.325261 2 H s 11 0.271957 1 O dxy + 7 0.225222 1 O px 2 -0.207231 1 O s + 3 -0.176328 1 O px + + Vector 9 Occ=0.000000D+00 E= 1.108685D+00 Symmetry=a' + MO Center= -7.1D-02, -2.8D-02, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.754324 1 O s 2 -0.966055 1 O s + 16 0.842267 2 H s 17 -0.618474 2 H s + 19 -0.454307 3 H s 7 -0.443842 1 O px + 8 0.422076 1 O py 15 -0.397856 1 O dzz + 18 0.283735 3 H s 10 -0.281648 1 O dxx + + Vector 10 Occ=0.000000D+00 E= 1.145724D+00 Symmetry=a' + MO Center= -2.6D-01, -3.8D-01, 0.0D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.069921 1 O s 3 0.783788 1 O px + 16 -0.702972 2 H s 2 -0.457885 1 O s + 7 -0.455191 1 O px 8 -0.326763 1 O py + 13 -0.247599 1 O dyy 10 -0.240384 1 O dxx + 17 0.228862 2 H s 18 -0.180720 3 H s + + Vector 11 Occ=0.000000D+00 E= 1.163871D+00 Symmetry=a" + MO Center= -1.5D-01, -9.1D-02, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.039389 1 O pz 5 0.958460 1 O pz + + Vector 12 Occ=0.000000D+00 E= 1.356878D+00 Symmetry=a' + MO Center= -8.5D-02, -2.9D-01, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.378546 1 O py 17 1.003931 2 H s + 4 -0.993536 1 O py 6 -0.719083 1 O s + 19 -0.471389 3 H s 2 0.300556 1 O s + 16 -0.212240 2 H s 7 -0.165571 1 O px + + Vector 13 Occ=0.000000D+00 E= 1.479538D+00 Symmetry=a' + MO Center= 3.0D-01, -6.2D-02, 0.0D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.933045 1 O s 7 1.273738 1 O px + 2 -1.189374 1 O s 17 -0.797761 2 H s + 3 -0.574166 1 O px 13 -0.576509 1 O dyy + 18 -0.499735 3 H s 10 -0.425880 1 O dxx + 16 -0.424947 2 H s 19 -0.286794 3 H s + + Vector 14 Occ=0.000000D+00 E= 2.020671D+00 Symmetry=a' + MO Center= -1.9D-01, -8.8D-02, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.931892 1 O dxx 13 -0.766349 1 O dyy + 11 0.198589 1 O dxy + + Vector 15 Occ=0.000000D+00 E= 2.053661D+00 Symmetry=a" + MO Center= -1.6D-01, -7.9D-02, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.379913 1 O dyz 12 -1.045906 1 O dxz + + + center of mass + -------------- + x = -0.13768281 y = -0.14387817 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.575093079886 -0.868252405171 0.000000000000 + -0.868252405171 3.369211462819 0.000000000000 + 0.000000000000 0.000000000000 7.944304542705 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.80 2.00 0.92 2.79 0.97 2.06 0.07 + 2 H 1 0.56 0.47 0.09 + 3 H 1 0.64 0.37 0.26 + + 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 0.965609 0.000000 -0.170547 + 1 0 1 0 0.073415 0.000000 -1.210328 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.260437 0.000000 3.015573 + 2 1 1 0 0.081491 0.000000 0.819582 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -3.318790 0.000000 4.674210 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -5.535725 0.000000 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.290945 -0.172904 0.000000 -0.090765 -0.108572 0.000000 + 2 H 1.000926 -1.400171 0.000000 0.001400 0.018016 0.000000 + 3 H1 1.156083 1.573075 0.000000 0.089365 0.090556 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.09 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -75.96812163 -3.5D-02 0.01323 0.01008 0.09366 0.22504 2.4 + + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.94293 -0.01139 + 2*Stretch OH2 3 1 1.20000 0.12675 + 3 Bend HOH 3 1 2 93.87978 -0.01323 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.94293 -0.01139 + 2*Stretch OH2 3 1 1.20000 -0.00000 + 3 Bend HOH 3 1 2 93.87978 -0.01323 + + Restricting large step in mode 1 eval= 4.0D-02 step= 3.2D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 1.00 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + H1 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a' 15 + a" 4 + + + Forming initial guess at 2.4s + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + + Starting SCF solution at 2.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9687918826 1.10D-01 4.84D-02 2.4 + 2 -75.9696876636 6.33D-03 2.76D-03 2.4 + 3 -75.9696923804 3.58D-05 1.67D-05 2.4 + + + Final RHF results + ------------------ + + Total SCF energy = -75.969692380392 + One-electron energy = -121.424079802956 + Two-electron energy = 37.129780954142 + Nuclear repulsion energy = 8.324606468422 + + Time for solution = 0.0s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + Final eigenvalues + ----------------- + + 1 + 1 -20.5809 + 2 -1.3047 + 3 -0.6565 + 4 -0.5455 + 5 -0.4946 + 6 0.1660 + 7 0.2791 + 8 0.9364 + 9 1.1031 + 10 1.1471 + 11 1.1670 + 12 1.3668 + 13 1.4387 + 14 2.0392 + 15 2.0524 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.304711D+00 Symmetry=a' + MO Center= 4.2D-02, -1.5D-01, 0.0D+00, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.480315 1 O s 6 0.469047 1 O s + 1 -0.212560 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.565195D-01 Symmetry=a' + MO Center= 7.4D-02, -3.6D-02, 0.0D+00, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.467266 1 O py 8 0.300337 1 O py + 16 -0.254054 2 H s 3 -0.192938 1 O px + 6 0.173378 1 O s 18 0.162249 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.455470D-01 Symmetry=a' + MO Center= -4.9D-02, 4.3D-02, 0.0D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.506436 1 O px 7 0.382432 1 O px + 6 -0.265203 1 O s 18 0.199128 3 H s + 19 0.186655 3 H s + + Vector 5 Occ=2.000000D+00 E=-4.945689D-01 Symmetry=a" + MO Center= -9.6D-02, -8.9D-02, 0.0D+00, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.644663 1 O pz 9 0.506162 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.660135D-01 Symmetry=a' + MO Center= 6.1D-01, 5.4D-01, 0.0D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.094922 3 H s 6 0.999035 1 O s + 17 -0.557521 2 H s 7 0.467578 1 O px + 8 0.268908 1 O py 3 0.248138 1 O px + 4 0.177251 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.790684D-01 Symmetry=a' + MO Center= 6.6D-01, -7.1D-01, 0.0D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.643057 2 H s 6 -0.731318 1 O s + 8 0.712570 1 O py 19 -0.687244 3 H s + 4 0.316203 1 O py 7 -0.230413 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.363739D-01 Symmetry=a' + MO Center= 4.9D-01, 7.9D-01, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.164884 3 H s 18 1.134278 3 H s + 6 0.567193 1 O s 11 0.261848 1 O dxy + 16 -0.256599 2 H s 2 -0.230747 1 O s + 17 0.215971 2 H s 3 -0.189717 1 O px + 4 -0.176624 1 O py 7 0.168464 1 O px + + Vector 9 Occ=0.000000D+00 E= 1.103078D+00 Symmetry=a' + MO Center= 1.4D-01, -2.4D-01, 0.0D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.139236 1 O s 16 1.073116 2 H s + 2 -0.692119 1 O s 17 -0.647527 2 H s + 8 0.509228 1 O py 7 -0.399302 1 O px + 19 -0.341117 3 H s 15 -0.311942 1 O dzz + 18 0.216464 3 H s 11 -0.209050 1 O dxy + + Vector 10 Occ=0.000000D+00 E= 1.147096D+00 Symmetry=a' + MO Center= -4.6D-01, -2.7D-01, 0.0D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.544288 1 O s 3 0.782738 1 O px + 2 -0.710277 1 O s 7 -0.556052 1 O px + 16 -0.481419 2 H s 13 -0.320462 1 O dyy + 10 -0.289409 1 O dxx 15 -0.209980 1 O dzz + 8 -0.182890 1 O py + + Vector 11 Occ=0.000000D+00 E= 1.166978D+00 Symmetry=a" + MO Center= -1.1D-01, -8.5D-02, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.038712 1 O pz 5 0.959377 1 O pz + + Vector 12 Occ=0.000000D+00 E= 1.366837D+00 Symmetry=a' + MO Center= -9.0D-02, -2.5D-01, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.432465 1 O py 4 -1.006147 1 O py + 17 0.929441 2 H s 6 -0.548609 1 O s + 19 -0.472647 3 H s 2 0.222848 1 O s + 16 -0.170733 2 H s + + Vector 13 Occ=0.000000D+00 E= 1.438708D+00 Symmetry=a' + MO Center= 4.0D-01, -1.0D-01, 0.0D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.075964 1 O s 2 -1.274525 1 O s + 7 1.183833 1 O px 17 -0.890274 2 H s + 13 -0.606993 1 O dyy 3 -0.593905 1 O px + 18 -0.405835 3 H s 10 -0.382994 1 O dxx + 19 -0.335170 3 H s 16 -0.306683 2 H s + + Vector 14 Occ=0.000000D+00 E= 2.039193D+00 Symmetry=a' + MO Center= -1.5D-01, -8.1D-02, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.996461 1 O dxx 13 -0.625397 1 O dyy + 15 -0.320415 1 O dzz 6 -0.166608 1 O s + + Vector 15 Occ=0.000000D+00 E= 2.052447D+00 Symmetry=a" + MO Center= -1.2D-01, -7.4D-02, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.581093 1 O dyz 12 -0.706434 1 O dxz + + + center of mass + -------------- + x = -0.07289151 y = -0.13394497 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 5.202024675864 -0.811136854835 0.000000000000 + -0.811136854835 2.823153182291 0.000000000000 + 0.000000000000 0.000000000000 8.025177858155 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.82 2.00 0.91 2.80 0.96 2.08 0.06 + 2 H 1 0.56 0.47 0.09 + 3 H 1 0.62 0.37 0.25 + + 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 0.908444 0.000000 0.374488 + 1 0 1 0 0.077017 0.000000 -1.126768 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.363343 0.000000 2.538821 + 2 1 1 0 0.102705 0.000000 0.709359 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.947519 0.000000 5.278325 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -5.535796 0.000000 0.000000 + + + Parallel integral file used 1 records with 0 large values + + Line search: + step= 1.00 grad=-4.0D-03 hess= 2.4D-03 energy= -75.969692 mode=downhill + new step= 0.82 predicted energy= -75.969768 + + -------- + Step 3 + -------- + + + Geometry "geometry" -> "h2o_cs" + ------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.12026064 -0.08617986 0.00000000 + 2 H 1.0000 0.50999166 -0.78913042 0.00000000 + 3 H1 1.0000 0.59774821 0.87531028 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + H1 1.007825 + + + Effective nuclear repulsion energy (a.u.) 8.3293341627 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.2752475143 -1.1399942555 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 3 + + Symmetry unique atoms + + 1 2 3 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + H1 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a' 15 + a" 4 + + + Forming initial guess at 2.5s + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + + Starting SCF solution at 2.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9697325850 1.90D-02 9.36D-03 2.4 + 2 -75.9697591411 3.35D-04 1.31D-04 2.4 + 3 -75.9697591561 2.64D-06 1.37D-06 2.4 + + + Final RHF results + ------------------ + + Total SCF energy = -75.969759156070 + One-electron energy = -121.425722241446 + Two-electron energy = 37.126628922631 + Nuclear repulsion energy = 8.329334162744 + + Time for solution = 0.0s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + Final eigenvalues + ----------------- + + 1 + 1 -20.5820 + 2 -1.3060 + 3 -0.6548 + 4 -0.5481 + 5 -0.4954 + 6 0.1660 + 7 0.2786 + 8 0.9341 + 9 1.1044 + 10 1.1464 + 11 1.1664 + 12 1.3649 + 13 1.4460 + 14 2.0353 + 15 2.0528 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.305970D+00 Symmetry=a' + MO Center= 3.8D-02, -1.5D-01, 0.0D+00, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.480151 1 O s 6 0.468758 1 O s + 1 -0.212464 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.548178D-01 Symmetry=a' + MO Center= 6.5D-02, -4.1D-02, 0.0D+00, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.465173 1 O py 8 0.298898 1 O py + 16 -0.255032 2 H s 3 -0.202340 1 O px + 6 0.177975 1 O s 18 0.158426 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.481260D-01 Symmetry=a' + MO Center= -5.0D-02, 4.6D-02, 0.0D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.500813 1 O px 7 0.377650 1 O px + 6 -0.264804 1 O s 18 0.202569 3 H s + 19 0.189346 3 H s 4 0.154255 1 O py + + Vector 5 Occ=2.000000D+00 E=-4.953605D-01 Symmetry=a" + MO Center= -1.0D-01, -9.0D-02, 0.0D+00, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.644925 1 O pz 9 0.505868 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.660327D-01 Symmetry=a' + MO Center= 6.1D-01, 5.3D-01, 0.0D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.094304 3 H s 6 -0.994523 1 O s + 17 0.554377 2 H s 7 -0.471471 1 O px + 8 -0.271247 1 O py 3 -0.249369 1 O px + 4 -0.179100 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.786198D-01 Symmetry=a' + MO Center= 6.6D-01, -7.0D-01, 0.0D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.646030 2 H s 6 -0.733434 1 O s + 8 0.706926 1 O py 19 -0.688848 3 H s + 4 0.315888 1 O py 7 -0.236674 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.341070D-01 Symmetry=a' + MO Center= 4.8D-01, 7.7D-01, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.162952 3 H s 18 1.124859 3 H s + 6 0.565562 1 O s 16 -0.290376 2 H s + 11 0.265242 1 O dxy 17 0.238092 2 H s + 2 -0.226147 1 O s 3 -0.187189 1 O px + 7 0.180675 1 O px 4 -0.171584 1 O py + + Vector 9 Occ=0.000000D+00 E= 1.104371D+00 Symmetry=a' + MO Center= 1.2D-01, -2.0D-01, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.254553 1 O s 16 1.039850 2 H s + 2 -0.744242 1 O s 17 -0.646328 2 H s + 8 0.499591 1 O py 7 -0.404464 1 O px + 19 -0.373237 3 H s 15 -0.329566 1 O dzz + 18 0.239770 3 H s 10 -0.216702 1 O dxx + + Vector 10 Occ=0.000000D+00 E= 1.146447D+00 Symmetry=a' + MO Center= -4.4D-01, -2.9D-01, 0.0D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.483851 1 O s 3 0.784914 1 O px + 2 -0.677302 1 O s 7 -0.540621 1 O px + 16 -0.519156 2 H s 13 -0.312535 1 O dyy + 10 -0.283361 1 O dxx 8 -0.207595 1 O py + 15 -0.195130 1 O dzz + + Vector 11 Occ=0.000000D+00 E= 1.166395D+00 Symmetry=a" + MO Center= -1.2D-01, -8.6D-02, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.038843 1 O pz 5 0.959201 1 O pz + + Vector 12 Occ=0.000000D+00 E= 1.364939D+00 Symmetry=a' + MO Center= -8.9D-02, -2.6D-01, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.422868 1 O py 4 -1.004285 1 O py + 17 0.947932 2 H s 6 -0.596453 1 O s + 19 -0.469624 3 H s 2 0.244350 1 O s + 16 -0.178751 2 H s + + Vector 13 Occ=0.000000D+00 E= 1.446020D+00 Symmetry=a' + MO Center= 3.8D-01, -9.2D-02, 0.0D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.050301 1 O s 2 -1.258954 1 O s + 7 1.201032 1 O px 17 -0.868802 2 H s + 13 -0.605053 1 O dyy 3 -0.590786 1 O px + 18 -0.424426 3 H s 10 -0.387427 1 O dxx + 16 -0.330853 2 H s 19 -0.329273 3 H s + + Vector 14 Occ=0.000000D+00 E= 2.035347D+00 Symmetry=a' + MO Center= -1.6D-01, -8.2D-02, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.988838 1 O dxx 13 -0.650409 1 O dyy + 15 -0.290145 1 O dzz 6 -0.159964 1 O s + + Vector 15 Occ=0.000000D+00 E= 2.052786D+00 Symmetry=a" + MO Center= -1.3D-01, -7.5D-02, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.557286 1 O dyz 12 -0.757405 1 O dxz + + + center of mass + -------------- + x = -0.08468880 y = -0.13551725 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 5.092101044789 -0.819913881384 0.000000000000 + -0.819913881384 2.918920527665 0.000000000000 + 0.000000000000 0.000000000000 8.011021572454 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.82 2.00 0.91 2.80 0.97 2.08 0.06 + 2 H 1 0.56 0.47 0.09 + 3 H 1 0.62 0.37 0.25 + + 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 0.918916 0.000000 0.275248 + 1 0 1 0 0.076016 0.000000 -1.139994 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.345059 0.000000 2.617931 + 2 1 1 0 0.098318 0.000000 0.727346 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -3.013210 0.000000 5.172010 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -5.535674 0.000000 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.227260 -0.162856 0.000000 -0.073223 -0.110458 0.000000 + 2 H 0.963744 -1.491240 0.000000 -0.005052 0.005674 0.000000 + 3 H1 1.129580 1.654097 0.000000 0.078275 0.104784 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.09 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 3 -75.96975916 -1.6D-03 0.00760 0.00439 0.04728 0.08588 2.6 + + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.94412 -0.00760 + 2*Stretch OH2 3 1 1.20000 0.13079 + 3 Bend HOH 3 1 2 101.37004 -0.00002 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.94412 -0.00760 + 2*Stretch OH2 3 1 1.20000 -0.00000 + 3 Bend HOH 3 1 2 101.37004 -0.00002 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + H1 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a' 15 + a" 4 + + + Forming initial guess at 2.7s + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + + Starting SCF solution at 2.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9697932838 9.23D-03 3.64D-03 2.6 + 2 -75.9697997652 3.53D-05 1.60D-05 2.6 + + + Final RHF results + ------------------ + + Total SCF energy = -75.969799765235 + One-electron energy = -121.389649664421 + Two-electron energy = 37.110860488955 + Nuclear repulsion energy = 8.308989410231 + + Time for solution = 0.0s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + Final eigenvalues + ----------------- + + 1 + 1 -20.5824 + 2 -1.3047 + 3 -0.6536 + 4 -0.5480 + 5 -0.4952 + 6 0.1660 + 7 0.2777 + 8 0.9342 + 9 1.1020 + 10 1.1451 + 11 1.1664 + 12 1.3639 + 13 1.4459 + 14 2.0359 + 15 2.0534 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.304720D+00 Symmetry=a' + MO Center= 3.6D-02, -1.5D-01, 0.0D+00, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.480312 1 O s 6 0.469880 1 O s + 1 -0.212560 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.536248D-01 Symmetry=a' + MO Center= 6.6D-02, -4.2D-02, 0.0D+00, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.465385 1 O py 8 0.299723 1 O py + 16 -0.254739 2 H s 3 -0.200426 1 O px + 6 0.175590 1 O s 18 0.158690 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.479523D-01 Symmetry=a' + MO Center= -5.0D-02, 4.7D-02, 0.0D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.501182 1 O px 7 0.377928 1 O px + 6 -0.265055 1 O s 18 0.202326 3 H s + 19 0.189238 3 H s 4 0.152917 1 O py + + Vector 5 Occ=2.000000D+00 E=-4.952434D-01 Symmetry=a" + MO Center= -1.0D-01, -8.9D-02, 0.0D+00, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.644982 1 O pz 9 0.505811 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.659539D-01 Symmetry=a' + MO Center= 6.1D-01, 5.3D-01, 0.0D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.092593 3 H s 6 0.994089 1 O s + 17 -0.557032 2 H s 7 0.472810 1 O px + 8 0.268507 1 O py 3 0.250418 1 O px + 4 0.177366 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.777499D-01 Symmetry=a' + MO Center= 6.6D-01, -7.0D-01, 0.0D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.636117 2 H s 6 -0.722362 1 O s + 8 0.707243 1 O py 19 -0.690747 3 H s + 4 0.317449 1 O py 7 -0.234557 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.342491D-01 Symmetry=a' + MO Center= 4.8D-01, 7.7D-01, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.163075 3 H s 18 1.124561 3 H s + 6 0.562778 1 O s 16 -0.292488 2 H s + 11 0.266274 1 O dxy 17 0.242583 2 H s + 2 -0.225498 1 O s 3 -0.186411 1 O px + 7 0.178848 1 O px 4 -0.171919 1 O py + + Vector 9 Occ=0.000000D+00 E= 1.101954D+00 Symmetry=a' + MO Center= 1.5D-01, -2.3D-01, 0.0D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.207438 1 O s 16 1.059684 2 H s + 2 -0.719021 1 O s 17 -0.664566 2 H s + 8 0.492495 1 O py 7 -0.374898 1 O px + 19 -0.368264 3 H s 15 -0.321916 1 O dzz + 18 0.244241 3 H s 10 -0.205564 1 O dxx + + Vector 10 Occ=0.000000D+00 E= 1.145075D+00 Symmetry=a' + MO Center= -4.7D-01, -2.7D-01, 0.0D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.533714 1 O s 3 0.784998 1 O px + 2 -0.709216 1 O s 7 -0.556975 1 O px + 16 -0.476293 2 H s 13 -0.318184 1 O dyy + 10 -0.292513 1 O dxx 15 -0.209407 1 O dzz + 8 -0.179639 1 O py + + Vector 11 Occ=0.000000D+00 E= 1.166374D+00 Symmetry=a" + MO Center= -1.2D-01, -8.4D-02, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.038870 1 O pz 5 0.959164 1 O pz + + Vector 12 Occ=0.000000D+00 E= 1.363888D+00 Symmetry=a' + MO Center= -9.5D-02, -2.5D-01, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.426287 1 O py 4 -1.004282 1 O py + 17 0.938979 2 H s 6 -0.590159 1 O s + 19 -0.469981 3 H s 2 0.240665 1 O s + 16 -0.168108 2 H s + + Vector 13 Occ=0.000000D+00 E= 1.445873D+00 Symmetry=a' + MO Center= 3.8D-01, -8.9D-02, 0.0D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.036333 1 O s 2 -1.254789 1 O s + 7 1.200842 1 O px 17 -0.857599 2 H s + 13 -0.604435 1 O dyy 3 -0.592651 1 O px + 18 -0.424441 3 H s 10 -0.386947 1 O dxx + 16 -0.332664 2 H s 19 -0.331096 3 H s + + Vector 14 Occ=0.000000D+00 E= 2.035875D+00 Symmetry=a' + MO Center= -1.6D-01, -8.1D-02, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.988848 1 O dxx 13 -0.650765 1 O dyy + 15 -0.289947 1 O dzz 6 -0.158882 1 O s + + Vector 15 Occ=0.000000D+00 E= 2.053407D+00 Symmetry=a" + MO Center= -1.3D-01, -7.4D-02, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.560449 1 O dyz 12 -0.750885 1 O dxz + + + center of mass + -------------- + x = -0.08640306 y = -0.13321432 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 5.105586490909 -0.808609039895 0.000000000000 + -0.808609039895 2.932653021606 0.000000000000 + 0.000000000000 0.000000000000 8.038239512514 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.81 2.00 0.91 2.80 0.97 2.08 0.06 + 2 H 1 0.56 0.47 0.09 + 3 H 1 0.62 0.37 0.25 + + 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 0.919675 0.000000 0.260827 + 1 0 1 0 0.074012 0.000000 -1.120622 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.347033 0.000000 2.629395 + 2 1 1 0 0.096800 0.000000 0.719079 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -3.011822 0.000000 5.181366 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -5.538935 0.000000 0.000000 + + + Parallel integral file used 1 records with 0 large values + + Line search: + step= 1.00 grad=-6.0D-05 hess= 2.0D-05 energy= -75.969800 mode=downhill + new step= 1.54 predicted energy= -75.969805 + + -------- + Step 4 + -------- + + + Geometry "geometry" -> "h2o_cs" + ------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.12193754 -0.08392564 0.00000000 + 2 H 1.0000 0.51175770 -0.79245114 0.00000000 + 3 H1 1.0000 0.59765906 0.87637678 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + H1 1.007825 + + + Effective nuclear repulsion energy (a.u.) 8.2980946248 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.2530654367 -1.1101752545 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 3 + + Symmetry unique atoms + + 1 2 3 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + H1 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a' 15 + a" 4 + + + Forming initial guess at 2.7s + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + + Starting SCF solution at 2.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9698038142 4.94D-03 1.95D-03 2.6 + 2 -75.9698056822 1.94D-05 8.89D-06 2.6 + + + Final RHF results + ------------------ + + Total SCF energy = -75.969805682234 + One-electron energy = -121.370305969539 + Two-electron energy = 37.102405662468 + Nuclear repulsion energy = 8.298094624837 + + Time for solution = 0.0s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + Final eigenvalues + ----------------- + + 1 + 1 -20.5827 + 2 -1.3041 + 3 -0.6530 + 4 -0.5479 + 5 -0.4952 + 6 0.1659 + 7 0.2773 + 8 0.9343 + 9 1.1006 + 10 1.1444 + 11 1.1664 + 12 1.3633 + 13 1.4458 + 14 2.0362 + 15 2.0537 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.304053D+00 Symmetry=a' + MO Center= 3.5D-02, -1.5D-01, 0.0D+00, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.480398 1 O s 6 0.470479 1 O s + 1 -0.212611 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.529837D-01 Symmetry=a' + MO Center= 6.6D-02, -4.2D-02, 0.0D+00, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.465508 1 O py 8 0.300170 1 O py + 16 -0.254575 2 H s 3 -0.199374 1 O px + 6 0.174300 1 O s 18 0.158838 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.478566D-01 Symmetry=a' + MO Center= -5.1D-02, 4.7D-02, 0.0D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.501380 1 O px 7 0.378081 1 O px + 6 -0.265200 1 O s 18 0.202191 3 H s + 19 0.189176 3 H s 4 0.152182 1 O py + + Vector 5 Occ=2.000000D+00 E=-4.951808D-01 Symmetry=a" + MO Center= -1.0D-01, -8.8D-02, 0.0D+00, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.645014 1 O pz 9 0.505779 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.659101D-01 Symmetry=a' + MO Center= 6.1D-01, 5.3D-01, 0.0D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.091651 3 H s 6 0.993850 1 O s + 17 -0.558479 2 H s 7 0.473534 1 O px + 8 0.267015 1 O py 3 0.250988 1 O px + 4 0.176420 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.772771D-01 Symmetry=a' + MO Center= 6.6D-01, -7.0D-01, 0.0D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.630771 2 H s 6 -0.716391 1 O s + 8 0.707406 1 O py 19 -0.691800 3 H s + 4 0.318288 1 O py 7 -0.233398 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.343249D-01 Symmetry=a' + MO Center= 4.8D-01, 7.7D-01, 0.0D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.163132 3 H s 18 1.124392 3 H s + 6 0.561258 1 O s 16 -0.293657 2 H s + 11 0.266831 1 O dxy 17 0.245027 2 H s + 2 -0.225134 1 O s 3 -0.185986 1 O px + 7 0.177863 1 O px 4 -0.172105 1 O py + + Vector 9 Occ=0.000000D+00 E= 1.100590D+00 Symmetry=a' + MO Center= 1.7D-01, -2.4D-01, 0.0D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.182682 1 O s 16 1.069117 2 H s + 2 -0.705567 1 O s 17 -0.673901 2 H s + 8 0.488035 1 O py 19 -0.365442 3 H s + 7 -0.359315 1 O px 15 -0.317745 1 O dzz + 18 0.246513 3 H s 11 -0.202553 1 O dxy + + Vector 10 Occ=0.000000D+00 E= 1.144401D+00 Symmetry=a' + MO Center= -4.8D-01, -2.5D-01, 0.0D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.558852 1 O s 3 0.784444 1 O px + 2 -0.725315 1 O s 7 -0.564773 1 O px + 16 -0.453962 2 H s 13 -0.320914 1 O dyy + 10 -0.297062 1 O dxx 15 -0.216652 1 O dzz + 8 -0.165578 1 O py + + Vector 11 Occ=0.000000D+00 E= 1.166363D+00 Symmetry=a" + MO Center= -1.2D-01, -8.4D-02, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.038886 1 O pz 5 0.959143 1 O pz + + Vector 12 Occ=0.000000D+00 E= 1.363342D+00 Symmetry=a' + MO Center= -9.8D-02, -2.5D-01, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.427991 1 O py 4 -1.004253 1 O py + 17 0.934087 2 H s 6 -0.586524 1 O s + 19 -0.470151 3 H s 2 0.238616 1 O s + 16 -0.162524 2 H s + + Vector 13 Occ=0.000000D+00 E= 1.445797D+00 Symmetry=a' + MO Center= 3.8D-01, -8.7D-02, 0.0D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.028879 1 O s 2 -1.252572 1 O s + 7 1.200735 1 O px 17 -0.851653 2 H s + 13 -0.604096 1 O dyy 3 -0.593661 1 O px + 18 -0.424436 3 H s 10 -0.386691 1 O dxx + 16 -0.333608 2 H s 19 -0.332052 3 H s + + Vector 14 Occ=0.000000D+00 E= 2.036160D+00 Symmetry=a' + MO Center= -1.6D-01, -8.0D-02, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.988852 1 O dxx 13 -0.650958 1 O dyy + 15 -0.289839 1 O dzz 6 -0.158301 1 O s + + Vector 15 Occ=0.000000D+00 E= 2.053742D+00 Symmetry=a" + MO Center= -1.3D-01, -7.3D-02, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.562165 1 O dyz 12 -0.747320 1 O dxz + + + center of mass + -------------- + x = -0.08732571 y = -0.13197250 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 5.112901326923 -0.802488337322 0.000000000000 + -0.802488337322 2.940060169198 0.000000000000 + 0.000000000000 0.000000000000 8.052961496120 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.81 2.00 0.91 2.80 0.97 2.08 0.06 + 2 H 1 0.56 0.47 0.09 + 3 H 1 0.62 0.37 0.25 + + 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 0.920082 0.000000 0.253065 + 1 0 1 0 0.072938 0.000000 -1.110175 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.348103 0.000000 2.635597 + 2 1 1 0 0.095982 0.000000 0.714574 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -3.011043 0.000000 5.186482 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -5.540691 0.000000 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.230429 -0.158596 0.000000 -0.078282 -0.104688 0.000000 + 2 H 0.967082 -1.497516 0.000000 -0.000094 0.000040 0.000000 + 3 H1 1.129412 1.656112 0.000000 0.078375 0.104648 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.09 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 4 -75.96980568 -4.7D-05 0.00009 0.00006 0.00303 0.00628 2.8 + ok ok + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.95057 -0.00009 + 2*Stretch OH2 3 1 1.20000 0.13074 + 3 Bend HOH 3 1 2 101.34517 0.00004 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.95057 -0.00009 + 2*Stretch OH2 3 1 1.20000 0.00000 + 3 Bend HOH 3 1 2 101.34517 0.00004 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + H1 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a' 15 + a" 4 + + + Forming initial guess at 2.9s + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + + Starting SCF solution at 2.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9698056979 3.26D-04 1.29D-04 2.8 + 2 -75.9698057066 7.75D-06 2.98D-06 2.8 + + + Final RHF results + ------------------ + + Total SCF energy = -75.969805706631 + One-electron energy = -121.369573622439 + Two-electron energy = 37.102030106364 + Nuclear repulsion energy = 8.297737809444 + + Time for solution = 0.0s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + Final eigenvalues + ----------------- + + 1 + 1 -20.5827 + 2 -1.3040 + 3 -0.6529 + 4 -0.5479 + 5 -0.4952 + 6 0.1659 + 7 0.2773 + 8 0.9343 + 9 1.1006 + 10 1.1444 + 11 1.1664 + 12 1.3633 + 13 1.4459 + 14 2.0361 + 15 2.0538 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.304045D+00 Symmetry=a' + MO Center= 3.5D-02, -1.5D-01, 0.0D+00, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.480398 1 O s 6 0.470500 1 O s + 1 -0.212612 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.529342D-01 Symmetry=a' + MO Center= 6.6D-02, -4.2D-02, 0.0D+00, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.465484 1 O py 8 0.300167 1 O py + 16 -0.254583 2 H s 3 -0.199473 1 O px + 6 0.174319 1 O s 18 0.158785 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.478897D-01 Symmetry=a' + MO Center= -5.1D-02, 4.8D-02, 0.0D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.501301 1 O px 7 0.378016 1 O px + 6 -0.265203 1 O s 18 0.202237 3 H s + 19 0.189215 3 H s 4 0.152293 1 O py + + Vector 5 Occ=2.000000D+00 E=-4.951894D-01 Symmetry=a" + MO Center= -1.0D-01, -8.8D-02, 0.0D+00, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.645019 1 O pz 9 0.505774 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.659083D-01 Symmetry=a' + MO Center= 6.1D-01, 5.3D-01, 0.0D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.091606 3 H s 6 0.993771 1 O s + 17 -0.558485 2 H s 7 0.473620 1 O px + 8 0.266992 1 O py 3 0.251029 1 O px + 4 0.176411 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.772512D-01 Symmetry=a' + MO Center= 6.6D-01, -7.0D-01, 0.0D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.630608 2 H s 6 -0.716190 1 O s + 8 0.707327 1 O py 19 -0.691865 3 H s + 4 0.318313 1 O py 7 -0.233444 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.342926D-01 Symmetry=a' + MO Center= 4.8D-01, 7.7D-01, 0.0D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.163107 3 H s 18 1.124243 3 H s + 6 0.561157 1 O s 16 -0.294181 2 H s + 11 0.266898 1 O dxy 17 0.245453 2 H s + 2 -0.225050 1 O s 3 -0.185928 1 O px + 7 0.177990 1 O px 4 -0.172036 1 O py + + Vector 9 Occ=0.000000D+00 E= 1.100558D+00 Symmetry=a' + MO Center= 1.7D-01, -2.4D-01, 0.0D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.183368 1 O s 16 1.069018 2 H s + 2 -0.705792 1 O s 17 -0.674249 2 H s + 8 0.487731 1 O py 19 -0.365792 3 H s + 7 -0.358776 1 O px 15 -0.317837 1 O dzz + 18 0.246932 3 H s 11 -0.202449 1 O dxy + + Vector 10 Occ=0.000000D+00 E= 1.144365D+00 Symmetry=a' + MO Center= -4.8D-01, -2.5D-01, 0.0D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.559017 1 O s 3 0.784460 1 O px + 2 -0.725497 1 O s 7 -0.564863 1 O px + 16 -0.453631 2 H s 13 -0.320916 1 O dyy + 10 -0.297162 1 O dxx 15 -0.216732 1 O dzz + 8 -0.165370 1 O py + + Vector 11 Occ=0.000000D+00 E= 1.166354D+00 Symmetry=a" + MO Center= -1.2D-01, -8.4D-02, 0.0D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.038888 1 O pz 5 0.959140 1 O pz + + Vector 12 Occ=0.000000D+00 E= 1.363292D+00 Symmetry=a' + MO Center= -9.9D-02, -2.5D-01, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.427916 1 O py 4 -1.004226 1 O py + 17 0.934120 2 H s 6 -0.586939 1 O s + 19 -0.470133 3 H s 2 0.238788 1 O s + 16 -0.162423 2 H s + + Vector 13 Occ=0.000000D+00 E= 1.445903D+00 Symmetry=a' + MO Center= 3.8D-01, -8.7D-02, 0.0D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.028222 1 O s 2 -1.252264 1 O s + 7 1.200977 1 O px 17 -0.851144 2 H s + 13 -0.604042 1 O dyy 3 -0.593656 1 O px + 18 -0.424700 3 H s 10 -0.386758 1 O dxx + 16 -0.333980 2 H s 19 -0.331983 3 H s + + Vector 14 Occ=0.000000D+00 E= 2.036116D+00 Symmetry=a' + MO Center= -1.6D-01, -8.0D-02, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.988730 1 O dxx 13 -0.651333 1 O dyy + 15 -0.289383 1 O dzz 6 -0.158166 1 O s + + Vector 15 Occ=0.000000D+00 E= 2.053760D+00 Symmetry=a" + MO Center= -1.3D-01, -7.3D-02, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.561857 1 O dyz 12 -0.747962 1 O dxz + + + center of mass + -------------- + x = -0.08753485 y = -0.13194700 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 5.111558126696 -0.802376783052 0.000000000000 + -0.802376783052 2.941772598864 0.000000000000 + 0.000000000000 0.000000000000 8.053330725559 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.81 2.00 0.91 2.80 0.97 2.08 0.06 + 2 H 1 0.56 0.47 0.09 + 3 H 1 0.62 0.37 0.25 + + 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 0.920256 0.000000 0.251306 + 1 0 1 0 0.072881 0.000000 -1.109961 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.347879 0.000000 2.637037 + 2 1 1 0 0.095883 0.000000 0.714658 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -3.011969 0.000000 5.185106 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -5.540762 0.000000 0.000000 + + + Parallel integral file used 1 records with 0 large values + + Line search: + step= 1.00 grad=-4.7D-08 hess= 2.3D-08 energy= -75.969806 mode=accept + new step= 1.00 predicted energy= -75.969806 + + -------- + Step 5 + -------- + + + Geometry "geometry" -> "h2o_cs" + ------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.12207054 -0.08390943 0.00000000 + 2 H 1.0000 0.51184639 -0.79235068 0.00000000 + 3 H1 1.0000 0.59770337 0.87626010 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + H1 1.007825 + + + Effective nuclear repulsion energy (a.u.) 8.2977378094 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.2513060494 -1.1099607502 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 3 + + Symmetry unique atoms + + 1 2 3 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + H1 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a' 15 + a" 4 + + + The SCF is already converged + + Total SCF energy = -75.969805706631 + + NWChem Gradients Module + ----------------------- + + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.230680 -0.158566 0.000000 -0.078411 -0.104604 0.000000 + 2 H 0.967249 -1.497326 0.000000 -0.000002 -0.000000 0.000000 + 3 H1 1.129496 1.655891 0.000000 0.078413 0.104604 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.09 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 5 -75.96980571 -2.4D-08 0.00000 0.00000 0.00014 0.00025 3.0 + ok ok ok ok + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.95065 -0.00000 + 2*Stretch OH2 3 1 1.20000 0.13073 + 3 Bend HOH 3 1 2 101.32125 0.00000 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.95065 -0.00000 + 2*Stretch OH2 3 1 1.20000 0.00000 + 3 Bend HOH 3 1 2 101.32125 0.00000 + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 5 -75.96980571 -2.4D-08 0.00000 0.00000 0.00014 0.00025 3.0 + ok ok ok ok + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.95065 -0.00000 + 2*Stretch OH2 3 1 1.20000 0.13073 + 3 Bend HOH 3 1 2 101.32125 0.00000 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.95065 -0.00000 + 2*Stretch OH2 3 1 1.20000 0.00000 + 3 Bend HOH 3 1 2 101.32125 0.00000 + + + + Geometry "geometry" -> "h2o_cs" + ------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.12207054 -0.08390943 0.00000000 + 2 H 1.0000 0.51184639 -0.79235068 0.00000000 + 3 H1 1.0000 0.59770337 0.87626010 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + H1 1.007825 + + + Effective nuclear repulsion energy (a.u.) 8.2977378094 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.2513060494 -1.1099607502 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 3 + + Symmetry unique atoms + + 1 2 3 + + + Final and change from initial internal coordinates + -------------------------------------------------- + + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Change + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.95065 -0.24935 + 2*Stretch OH2 3 1 1.20000 0.00000 + 3 Bend HOH 3 1 2 101.32125 -6.67875 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H | 1 O | 1.79647 | 0.95065 + ------------------------------------------------------------------------------ + number of included internuclear distances: 1 + ============================================================================== + + + + + Task times cpu: 1.1s wall: 1.2s + + + NWChem Input Module + ------------------- + + + + Deleted DRIVER restart files + + + + NWChem Geometry Optimization + ---------------------------- + + + 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) = 20 + 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 r 2 3 + + Variables with the same non-blank name are constrained to be equal + + + Number of frozen variables = 1 + Frozen variables = 1 + + Using diagonal initial Hessian + Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 + + -------- + Step 0 + -------- + + + Geometry "geometry" -> "h2o_cart" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.14106846 -0.00000000 0.00000000 + 2 H 1.0000 0.56427384 -0.97082039 0.00000000 + 3 H 1.0000 0.56427384 0.97082039 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 7.3282379379 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000000110 -0.0000000197 0.0000000000 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs use symmetry = F symmetry adapt = F @@ -2687,31 +11494,31 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ---------------------------------------------- - #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + #quartets = 1.540D+03 #integrals = 8.874D+03 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9697932799 9.23D-03 3.64D-03 0.7 - 2 -75.9697997632 3.54D-05 1.60D-05 0.8 + 1 -75.9114937219 4.50D-01 1.85D-01 2.9 + 2 -75.9255746448 1.85D-01 9.86D-02 2.9 + 3 -75.9278671611 1.19D-02 4.57D-03 2.9 + 4 -75.9278877736 1.17D-04 6.55D-05 2.9 + 5 -75.9278877763 4.29D-06 1.97D-06 2.9 Final RHF results ------------------ - Total SCF energy = -75.969799763233 - One-electron energy = -121.389653171854 - Two-electron energy = 37.110862064636 - Nuclear repulsion energy = 8.308991343986 + Total SCF energy = -75.927887776315 + One-electron energy = -119.592298834115 + Two-electron energy = 36.336173119928 + Nuclear repulsion energy = 7.328237937872 Time for solution = 0.0s @@ -2720,219 +11527,242 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------------- 1 - 1 -20.5824 - 2 -1.3047 - 3 -0.6536 - 4 -0.5480 - 5 -0.4952 - 6 0.1660 - 7 0.2777 - 8 0.9342 - 9 1.1020 - 10 1.1451 - 11 1.1664 - 12 1.3639 - 13 1.4459 - 14 2.0359 - 15 2.0534 - + 1 -20.6012 + 2 -1.2501 + 3 -0.5989 + 4 -0.5216 + 5 -0.4882 + 6 0.1453 + 7 0.2280 + 8 0.9418 + 9 0.9530 + 10 1.1327 + 11 1.1677 + 12 1.3621 + 13 1.4022 + 14 2.0765 + 15 2.0800 + ROHF Final Molecular Orbital Analysis ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.304720D+00 - MO Center= -5.8D-02, -1.1D-16, 1.4D-01, r^2= 5.1D-01 + + Vector 2 Occ=2.000000D+00 E=-1.250097D+00 + MO Center= -3.4D-02, -2.7D-07, -1.1D-16, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.480312 1 O s 6 0.469880 1 O s - 1 -0.212560 1 O s - - Vector 3 Occ=2.000000D+00 E=-6.536249D-01 - MO Center= 2.9D-02, -4.7D-16, 7.2D-02, r^2= 8.4D-01 + 6 0.511379 1 O s 2 0.490735 1 O s + 1 -0.217990 1 O s + + Vector 3 Occ=2.000000D+00 E=-5.988839D-01 + MO Center= 1.3D-01, 5.6D-07, 1.6D-17, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.494312 1 O pz 9 0.309548 1 O pz - 16 0.254739 2 H s 6 -0.175591 1 O s - 18 -0.158691 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.479523D-01 - MO Center= -1.3D-02, 5.7D-16, -6.8D-02, r^2= 8.7D-01 + 4 0.470700 1 O py 8 0.335312 1 O py + 16 -0.206756 2 H s 18 0.206756 3 H s + 17 -0.171527 2 H s 19 0.171527 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.215883D-01 + MO Center= -6.1D-02, 8.5D-07, 1.4D-16, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.495347 1 O px 7 0.377987 1 O px - 6 -0.265055 1 O s 18 0.202326 3 H s - 19 0.189238 3 H s 5 0.170876 1 O pz - - Vector 5 Occ=2.000000D+00 E=-4.952434D-01 - MO Center= -1.4D-01, 3.3D-16, 1.0D-02, r^2= 6.0D-01 + 3 0.530124 1 O px 7 0.405236 1 O px + 6 -0.258526 1 O s + + Vector 5 Occ=2.000000D+00 E=-4.882243D-01 + MO Center= -1.3D-01, 4.9D-08, 2.9D-16, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.644982 1 O py 8 0.505811 1 O py - - Vector 6 Occ=0.000000D+00 E= 1.659539D-01 - MO Center= 8.1D-01, 4.7D-17, -6.9D-02, r^2= 2.1D+00 + 5 0.649345 1 O pz 9 0.501330 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.452812D-01 + MO Center= 5.6D-01, -6.1D-06, -1.8D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.092593 3 H s 6 0.994089 1 O s - 17 -0.557031 2 H s 7 0.540336 1 O px - 3 0.306845 1 O px - - Vector 7 Occ=0.000000D+00 E= 2.777500D-01 - MO Center= 1.3D-01, -2.6D-17, 9.5D-01, r^2= 2.2D+00 + 6 0.922166 1 O s 17 -0.822333 2 H s + 19 -0.822328 3 H s 7 0.498957 1 O px + 3 0.300246 1 O px + + Vector 7 Occ=0.000000D+00 E= 2.280095D-01 + MO Center= 5.4D-01, 5.0D-06, -9.4D-18, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.636118 2 H s 6 -0.722363 1 O s - 9 -0.710040 1 O pz 19 -0.690747 3 H s - 5 -0.300851 1 O pz 7 0.225947 1 O px - - Vector 8 Occ=0.000000D+00 E= 9.342491D-01 - MO Center= 8.4D-01, 8.1D-17, -3.4D-01, r^2= 1.3D+00 + 17 0.973820 2 H s 19 -0.973824 3 H s + 8 0.721685 1 O py 4 0.392560 1 O py + + Vector 8 Occ=0.000000D+00 E= 9.418223D-01 + MO Center= 6.0D-01, -4.9D-05, -2.0D-17, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.163075 3 H s 18 1.124561 3 H s - 6 0.562778 1 O s 16 -0.292487 2 H s - 3 -0.251862 1 O px 17 0.242583 2 H s - 2 -0.225498 1 O s 9 0.171844 1 O pz - 12 -0.163004 1 O dxz - - Vector 9 Occ=0.000000D+00 E= 1.101954D+00 - MO Center= -1.1D-02, -1.4D-16, 2.7D-01, r^2= 1.5D+00 + 16 0.818493 2 H s 18 0.818450 3 H s + 6 0.776887 1 O s 17 -0.770763 2 H s + 19 -0.770717 3 H s 2 -0.344766 1 O s + 3 -0.306889 1 O px 15 -0.186019 1 O dzz + + Vector 9 Occ=0.000000D+00 E= 9.530188D-01 + MO Center= 4.5D-01, 4.8D-05, -5.3D-17, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.207441 1 O s 16 1.059682 2 H s - 2 -0.719023 1 O s 17 -0.664565 2 H s - 9 -0.618799 1 O pz 19 -0.368264 3 H s - 13 -0.321917 1 O dyy 10 -0.269988 1 O dxx - 18 0.244240 3 H s - - Vector 10 Occ=0.000000D+00 E= 1.145075D+00 - MO Center= -5.4D-01, -1.1D-14, -6.1D-02, r^2= 1.0D+00 + 17 -0.886054 2 H s 19 0.886094 3 H s + 16 0.835914 2 H s 18 -0.835956 3 H s + 11 -0.339140 1 O dxy 4 0.268009 1 O py + + Vector 10 Occ=0.000000D+00 E= 1.132664D+00 + MO Center= -6.3D-01, -3.5D-07, -1.5D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.533710 1 O s 2 -0.709214 1 O s - 3 0.620645 1 O px 7 -0.556192 1 O px - 5 0.481275 1 O pz 16 -0.476296 2 H s - 15 -0.372655 1 O dzz 10 -0.238042 1 O dxx - 13 -0.209406 1 O dyy 9 -0.182048 1 O pz - - Vector 11 Occ=0.000000D+00 E= 1.166374D+00 - MO Center= -1.4D-01, 1.0D-14, -7.4D-04, r^2= 1.1D+00 + 6 2.112032 1 O s 2 -1.063369 1 O s + 3 0.646814 1 O px 7 -0.566727 1 O px + 10 -0.380566 1 O dxx 13 -0.372380 1 O dyy + 15 -0.364923 1 O dzz 17 -0.259808 2 H s + 19 -0.259807 3 H s + + Vector 11 Occ=0.000000D+00 E= 1.167741D+00 + MO Center= -1.4D-01, -1.2D-08, 1.1D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -1.038870 1 O py 4 0.959164 1 O py - - Vector 12 Occ=0.000000D+00 E= 1.363888D+00 - MO Center= -2.3D-01, -5.3D-17, 1.5D-01, r^2= 1.3D+00 + 9 -1.041170 1 O pz 5 0.956241 1 O pz + + Vector 12 Occ=0.000000D+00 E= 1.362147D+00 + MO Center= -2.7D-01, -6.7D-07, -8.3D-18, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.208039 1 O pz 17 -0.938980 2 H s - 5 -0.851595 1 O pz 7 -0.763820 1 O px - 6 0.590160 1 O s 3 0.536466 1 O px - 19 0.469981 3 H s 2 -0.240665 1 O s - 16 0.168109 2 H s - - Vector 13 Occ=0.000000D+00 E= 1.445873D+00 - MO Center= 2.6D-01, 5.5D-16, 3.0D-01, r^2= 1.2D+00 + 8 1.420889 1 O py 4 -0.974140 1 O py + 17 0.428749 2 H s 19 -0.428747 3 H s + 11 -0.247934 1 O dxy 16 0.151423 2 H s + 18 -0.151421 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.402187D+00 + MO Center= 3.8D-01, 1.1D-06, 3.4D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 3.036334 1 O s 2 -1.254790 1 O s - 7 0.916058 1 O px 17 -0.857600 2 H s - 9 0.782148 1 O pz 3 -0.516355 1 O px - 15 -0.511340 1 O dzz 10 -0.480042 1 O dxx - 18 -0.424441 3 H s 16 -0.332663 2 H s - - Vector 14 Occ=0.000000D+00 E= 2.035875D+00 - MO Center= -1.8D-01, -1.5D-16, -3.1D-02, r^2= 6.2D-01 + 6 2.478930 1 O s 2 -1.111258 1 O s + 7 1.111847 1 O px 3 -0.689734 1 O px + 13 -0.560196 1 O dyy 17 -0.430085 2 H s + 19 -0.430087 3 H s 10 -0.335463 1 O dxx + 16 -0.329647 2 H s 18 -0.329648 3 H s + + Vector 14 Occ=0.000000D+00 E= 2.076462D+00 + MO Center= -1.8D-01, -2.1D-08, 1.4D-16, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.523027 1 O dxz 10 0.478294 1 O dxx - 13 -0.289947 1 O dyy 6 -0.158882 1 O s - - Vector 15 Occ=0.000000D+00 E= 2.053407D+00 - MO Center= -1.5D-01, 7.9D-16, -1.5D-02, r^2= 6.1D-01 + 10 1.009239 1 O dxx 13 -0.555854 1 O dyy + 15 -0.409762 1 O dzz + + Vector 15 Occ=0.000000D+00 E= 2.079961D+00 + MO Center= -1.4D-01, -3.4D-08, 9.0D-17, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.703789 1 O dyz 11 -0.309730 1 O dxy - + 14 1.732051 1 O dyz + center of mass -------------- - x = -0.14820272 y = 0.00000000 z = 0.05698632 + x = -0.11740896 y = -0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.585820763138 0.000000000000 1.283166329210 - 0.000000000000 8.038236997174 0.000000000000 - 1.283166329210 0.000000000000 4.452416234036 - + 6.784073965773 -0.000000013839 0.000000000000 + -0.000000013839 3.180293777615 0.000000000000 + 0.000000000000 0.000000000000 9.964367743388 + Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 O 8 8.81 2.00 0.91 2.80 0.97 2.08 0.06 - 2 H 1 0.56 0.47 0.09 - 3 H 1 0.62 0.37 0.25 - + 1 O 8 8.77 2.00 0.92 2.70 0.99 2.12 0.05 + 2 H 1 0.61 0.37 0.25 + 3 H 1 0.61 0.37 0.25 + 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 + 0 0 0 0 -0.000000 0.000000 10.000000 + + 1 1 0 0 0.892668 0.000000 -0.000000 + 1 0 1 0 -0.000005 0.000000 -0.000000 + 1 0 0 1 -0.000000 0.000000 0.000000 + + 2 2 0 0 -4.549773 0.000000 2.842612 + 2 1 1 0 -0.000003 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.543325 0.000000 6.731401 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -5.718032 0.000000 0.000000 + - 1 1 0 0 0.787535 0.000000 -0.447669 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.480694 0.000000 1.059913 + Parallel integral file used 1 records with 0 large values - 2 2 0 0 -3.793665 0.000000 4.194964 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 -0.664844 0.000000 -1.435743 - 2 0 2 0 -5.538935 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -3.565189 0.000000 3.615795 + NWChem Gradients Module + ----------------------- + + + + wavefunction = RHF - Parallel integral file used 4 records with 0 large values - Line search: - step= 1.00 grad=-6.0D-05 hess= 2.0D-05 energy= -75.969800 mode=downhill - new step= 1.54 predicted energy= -75.969805 + RHF ENERGY GRADIENTS - -------- - Step 4 - -------- + atom coordinates gradient + x y z x y z + 1 O -0.266581 -0.000000 0.000000 -0.135501 0.000000 0.000000 + 2 H 1.066323 -1.834585 0.000000 0.067751 -0.113167 -0.000000 + 3 H 1.066323 1.834585 0.000000 0.067751 0.113166 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.04 | + ---------------------------------------- + | WALL | 0.00 | 0.05 | + ---------------------------------------- + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -75.92788778 0.0D+00 0.13138 0.07628 0.00000 0.00000 3.1 + + + Internal coordinate gradient before constraints - Geometry "geometry" -> "h2o_c1" - ------------------------------- + Z-matrix (autoz) + -------- - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + Units are Angstrom for bonds and degrees for angles - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.14797970 0.00000000 -0.00377595 - 2 H 1.0000 -0.05177072 0.00000000 0.94190996 - 3 H 1.0000 0.99863789 0.00000000 -0.35770829 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1*Stretch r 1 3 1.20000 0.13138 + 2 Stretch 1 2 1.20000 0.13138 + 3 Bend 2 1 3 108.00000 0.01405 + + Internal coordinate gradient after constraints - Effective nuclear repulsion energy (a.u.) 8.2980946992 + Z-matrix (autoz) + -------- - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.4478091678 0.0000000000 1.0468970626 + Units are Angstrom for bonds and degrees for angles + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1*Stretch r 1 3 1.20000 0.00000 + 2 Stretch 1 2 1.20000 0.13138 + 3 Bend 2 1 3 108.00000 0.01405 + + Restricting large step in mode 2 eval= 2.3D-01 step=-5.8D-01 new=-3.0D-01 + Restricting large step in mode 3 eval= 4.4D-02 step=-3.2D-01 new=-3.0D-01 NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -2941,8 +11771,295 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + + Forming initial guess at 3.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 3.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9563152254 2.79D-01 1.06D-01 3.0 + 2 -75.9617717132 9.96D-02 5.08D-02 3.0 + 3 -75.9625365001 6.82D-03 2.66D-03 3.0 + 4 -75.9625416838 2.77D-05 1.40D-05 3.0 + + + Final RHF results + ------------------ + + Total SCF energy = -75.962541683850 + One-electron energy = -120.645755082954 + Two-electron energy = 36.779488781396 + Nuclear repulsion energy = 7.903724617708 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.5936 + 2 -1.2825 + 3 -0.6256 + 4 -0.5474 + 5 -0.4943 + 6 0.1631 + 7 0.2560 + 8 0.9334 + 9 1.0391 + 10 1.1310 + 11 1.1650 + 12 1.3466 + 13 1.4545 + 14 2.0427 + 15 2.0667 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.282468D+00 + MO Center= -1.1D-02, -9.3D-02, -8.9D-17, r^2= 5.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.490473 1 O s 2 0.483812 1 O s + 1 -0.214597 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.255617D-01 + MO Center= 7.6D-02, -6.2D-02, -1.9D-17, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.467984 1 O py 8 0.315438 1 O py + 16 -0.246684 2 H s 3 -0.164935 1 O px + 17 -0.163486 2 H s 18 0.162871 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.474474D-01 + MO Center= -7.0D-02, 5.9D-02, 1.2D-16, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.502891 1 O px 7 0.378315 1 O px + 6 -0.270062 1 O s 18 0.198693 3 H s + 19 0.187609 3 H s 2 -0.152031 1 O s + + Vector 5 Occ=2.000000D+00 E=-4.942733D-01 + MO Center= -1.4D-01, -6.0D-02, 2.8D-16, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.647031 1 O pz 9 0.503689 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.631210D-01 + MO Center= 6.1D-01, 4.2D-01, -3.3D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.038692 3 H s 6 0.977095 1 O s + 17 -0.626167 2 H s 7 0.505738 1 O px + 3 0.275734 1 O px 8 0.202842 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.560377D-01 + MO Center= 6.2D-01, -5.3D-01, -7.7D-18, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.414480 2 H s 19 -0.755100 3 H s + 8 0.703300 1 O py 6 -0.474111 1 O s + 4 0.350408 1 O py 7 -0.186933 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.333521D-01 + MO Center= 4.6D-01, 6.8D-01, 1.6D-17, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.151533 3 H s 18 1.091719 3 H s + 6 0.463055 1 O s 16 -0.414331 2 H s + 17 0.408587 2 H s 11 0.294879 1 O dxy + 2 -0.188981 1 O s 4 -0.177018 1 O py + 3 -0.153040 1 O px + + Vector 9 Occ=0.000000D+00 E= 1.039063D+00 + MO Center= 4.7D-01, -4.9D-01, -1.6D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.101203 2 H s 17 -0.889372 2 H s + 6 0.870281 1 O s 2 -0.475738 1 O s + 18 0.367592 3 H s 19 -0.364360 3 H s + 3 -0.303039 1 O px 8 0.236728 1 O py + 15 -0.237577 1 O dzz 11 -0.178962 1 O dxy + + Vector 10 Occ=0.000000D+00 E= 1.131016D+00 + MO Center= -6.5D-01, -5.4D-02, -7.6D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.972767 1 O s 2 -0.985073 1 O s + 3 0.699770 1 O px 7 -0.598425 1 O px + 10 -0.365837 1 O dxx 13 -0.357547 1 O dyy + 15 -0.333305 1 O dzz 19 -0.202717 3 H s + 17 -0.178558 2 H s + + Vector 11 Occ=0.000000D+00 E= 1.165040D+00 + MO Center= -1.5D-01, -5.7D-02, 7.8D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.039901 1 O pz 5 0.957804 1 O pz + + Vector 12 Occ=0.000000D+00 E= 1.346638D+00 + MO Center= -2.0D-01, -1.4D-01, -8.0D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.433496 1 O py 4 -0.996717 1 O py + 17 0.737986 2 H s 19 -0.473081 3 H s + 6 -0.379321 1 O s + + Vector 13 Occ=0.000000D+00 E= 1.454526D+00 + MO Center= 3.3D-01, -3.9D-02, -1.0D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.738585 1 O s 7 1.213057 1 O px + 2 -1.159917 1 O s 17 -0.636732 2 H s + 3 -0.630430 1 O px 13 -0.582962 1 O dyy + 18 -0.439555 3 H s 10 -0.386863 1 O dxx + 16 -0.383828 2 H s 19 -0.347660 3 H s + + Vector 14 Occ=0.000000D+00 E= 2.042679D+00 + MO Center= -1.9D-01, -5.5D-02, 2.2D-16, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.974964 1 O dxx 13 -0.691817 1 O dyy + 15 -0.243060 1 O dzz + + Vector 15 Occ=0.000000D+00 E= 2.066750D+00 + MO Center= -1.6D-01, -4.9D-02, 1.0D-16, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.603796 1 O dyz 12 -0.653569 1 O dxz + + + center of mass + -------------- + x = -0.13896093 y = -0.09028759 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 5.282475527885 -0.530741753507 0.000000000000 + -0.530741753507 3.371668694239 0.000000000000 + 0.000000000000 0.000000000000 8.654144222124 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.80 2.00 0.92 2.75 0.98 2.09 0.06 + 2 H 1 0.58 0.43 0.15 + 3 H 1 0.63 0.37 0.26 + + 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 0.947182 0.000000 -0.181299 + 1 0 1 0 0.043204 0.000000 -0.759515 + 1 0 0 1 -0.000000 0.000000 0.000000 + + 2 2 0 0 -4.364742 0.000000 3.017276 + 2 1 1 0 0.042806 0.000000 0.501060 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -3.069206 0.000000 5.294481 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -5.609124 0.000000 0.000000 + + + Parallel integral file used 1 records with 0 large values + + Line search: + step= 1.00 grad=-4.4D-02 hess= 9.0D-03 energy= -75.962542 mode=downhill + new step= 2.43 predicted energy= -75.980915 + + -------- + Step 1 + -------- + + + Geometry "geometry" -> "h2o_cart" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.14895183 -0.14356387 0.00000000 + 2 H 1.0000 0.50678580 -0.62599141 0.00000000 + 3 H 1.0000 0.62964525 0.76955528 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.1058178627 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.1042818468 -1.8990746131 0.0000000000 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs use symmetry = F symmetry adapt = F @@ -2980,28 +12097,1844 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9698038136 4.94D-03 1.95D-03 0.8 - 2 -75.9698056823 1.94D-05 8.90D-06 0.8 + 1 -75.9105778454 5.68D-01 2.21D-01 3.1 + 2 -75.9308017987 1.90D-01 9.41D-02 3.1 + 3 -75.9334884971 1.18D-02 5.82D-03 3.1 + 4 -75.9335053049 6.84D-05 3.09D-05 3.1 Final RHF results ------------------ - Total SCF energy = -75.969805682318 - One-electron energy = -121.370306123698 - Two-electron energy = 37.102405742206 - Nuclear repulsion energy = 8.298094699174 + Total SCF energy = -75.933505304860 + One-electron energy = -122.681544253065 + Two-electron energy = 37.642221085519 + Nuclear repulsion energy = 9.105817862686 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.5754 + 2 -1.3672 + 3 -0.6753 + 4 -0.5736 + 5 -0.5069 + 6 0.1605 + 7 0.3009 + 8 0.9040 + 9 1.1117 + 10 1.1618 + 11 1.2397 + 12 1.4384 + 13 1.5049 + 14 1.9957 + 15 2.0329 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.367208D+00 + MO Center= 7.0D-02, -2.2D-01, -1.0D-16, r^2= 4.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.472251 1 O s 6 0.418979 1 O s + 1 -0.208278 1 O s 16 0.192100 2 H s + + Vector 3 Occ=2.000000D+00 E=-6.753232D-01 + MO Center= -8.8D-02, -6.9D-02, -5.3D-17, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.400029 1 O py 3 0.365221 1 O px + 6 -0.307657 1 O s 16 0.267366 2 H s + 8 -0.236287 1 O py 7 0.196183 1 O px + + Vector 4 Occ=2.000000D+00 E=-5.736438D-01 + MO Center= 6.8D-03, 4.2D-02, 1.2D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.392405 1 O px 4 0.306113 1 O py + 7 0.299009 1 O px 18 0.242129 3 H s + 8 0.226690 1 O py 6 -0.224835 1 O s + 19 0.222444 3 H s + + Vector 5 Occ=2.000000D+00 E=-5.069295D-01 + MO Center= -1.3D-01, -1.5D-01, 2.6D-16, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.646387 1 O pz 9 0.503936 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.605254D-01 + MO Center= 6.5D-01, 5.1D-01, 4.1D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.095422 3 H s 6 -0.964047 1 O s + 17 0.489435 2 H s 7 -0.453409 1 O px + 8 -0.351045 1 O py 4 -0.234617 1 O py + 3 -0.226510 1 O px + + Vector 7 Occ=0.000000D+00 E= 3.009376D-01 + MO Center= 7.7D-01, -7.0D-01, -1.8D-19, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.006059 2 H s 6 -1.080699 1 O s + 19 -0.754044 3 H s 8 0.641316 1 O py + 7 -0.341832 1 O px 4 0.269744 1 O py + + Vector 8 Occ=0.000000D+00 E= 9.039655D-01 + MO Center= 4.6D-01, 6.5D-01, 8.2D-18, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.167085 3 H s 18 1.063025 3 H s + 6 0.672939 1 O s 16 -0.398346 2 H s + 7 0.363699 1 O px 11 0.230317 1 O dxy + 2 -0.214601 1 O s 3 -0.212790 1 O px + 17 0.189757 2 H s 8 -0.188041 1 O py + + Vector 9 Occ=0.000000D+00 E= 1.111748D+00 + MO Center= -5.7D-01, 7.3D-02, -2.0D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.804388 1 O s 2 -0.993607 1 O s + 7 -0.732153 1 O px 3 0.536024 1 O px + 19 -0.403378 3 H s 16 0.386336 2 H s + 15 -0.374747 1 O dzz 10 -0.353094 1 O dxx + 8 0.345491 1 O py 13 -0.325413 1 O dyy + + Vector 10 Occ=0.000000D+00 E= 1.161846D+00 + MO Center= -1.5D-01, -1.4D-01, 3.9D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.039712 1 O pz 5 0.958117 1 O pz + + Vector 11 Occ=0.000000D+00 E= 1.239694D+00 + MO Center= -1.0D-01, -3.3D-01, 1.5D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.093636 1 O py 16 0.791898 2 H s + 3 -0.556100 1 O px 4 -0.542588 1 O py + 19 -0.505863 3 H s 6 -0.490911 1 O s + 17 0.211466 2 H s 11 -0.201810 1 O dxy + 18 0.197870 3 H s + + Vector 12 Occ=0.000000D+00 E= 1.438380D+00 + MO Center= 2.3D-01, -5.1D-01, -3.3D-17, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.362848 1 O s 17 -1.359656 2 H s + 8 -0.963914 1 O py 4 0.802652 1 O py + 2 -0.659661 1 O s 16 0.636698 2 H s + 3 -0.443696 1 O px 7 0.343346 1 O px + 19 0.332318 3 H s 15 -0.302924 1 O dzz + + Vector 13 Occ=0.000000D+00 E= 1.504872D+00 + MO Center= 2.3D-01, -7.2D-02, 2.9D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.157878 1 O s 7 1.336597 1 O px + 2 -1.176542 1 O s 17 -0.991185 2 H s + 18 -0.577258 3 H s 16 -0.544472 2 H s + 13 -0.519572 1 O dyy 10 -0.498096 1 O dxx + 3 -0.430781 1 O px 4 -0.218114 1 O py + + Vector 14 Occ=0.000000D+00 E= 1.995712D+00 + MO Center= -1.7D-01, -1.4D-01, 1.9D-16, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 -0.863421 1 O dyy 10 0.812082 1 O dxx + 11 0.427071 1 O dxy + + Vector 15 Occ=0.000000D+00 E= 2.032879D+00 + MO Center= -1.7D-01, -1.3D-01, -1.7D-16, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.403698 1 O dxz 14 -1.012781 1 O dyz + + + center of mass + -------------- + x = -0.12980550 y = -0.22575321 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.801067282805 -1.295779484899 0.000000000000 + -1.295779484899 3.314985303854 0.000000000000 + 0.000000000000 0.000000000000 7.116052586659 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.78 2.00 0.92 2.86 0.94 2.00 0.07 + 2 H 1 0.57 0.54 0.03 + 3 H 1 0.65 0.38 0.27 + + 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 0.981336 0.000000 -0.104282 + 1 0 1 0 0.135917 0.000000 -1.899075 + 1 0 0 1 -0.000000 0.000000 0.000000 + + 2 2 0 0 -4.111853 0.000000 2.966762 + 2 1 1 0 0.116975 0.000000 1.208363 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -3.629046 0.000000 4.103029 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -5.431132 0.000000 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.281478 -0.271296 0.000000 0.089009 -0.259840 0.000000 + 2 H 0.957686 -1.182952 0.000000 -0.186925 0.184932 -0.000000 + 3 H 1.189857 1.454249 0.000000 0.097916 0.074908 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.05 | + ---------------------------------------- + | WALL | 0.00 | 0.05 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -75.93350530 -5.6D-03 0.26016 0.15127 0.27766 0.66571 3.3 + + + Internal coordinate gradient before constraints + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1*Stretch r 1 3 1.20000 0.12053 + 2 Stretch 1 2 0.81408 -0.26016 + 3 Bend 2 1 3 85.88848 -0.03109 + + Internal coordinate gradient after constraints + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1*Stretch r 1 3 1.20000 0.00000 + 2 Stretch 1 2 0.81408 -0.26016 + 3 Bend 2 1 3 85.88848 -0.03109 + + Restricting large step in mode 1 eval= 4.2D-02 step= 4.9D-01 new= 3.0D-01 + Restricting large step in mode 2 eval= 5.2D-01 step= 5.0D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.96 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + + Forming initial guess at 3.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 3.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9578610164 3.92D-01 1.62D-01 3.2 + 2 -75.9673445868 1.29D-01 6.28D-02 3.2 + 3 -75.9685803162 8.66D-03 5.51D-03 3.2 + 4 -75.9685925472 7.02D-05 3.50D-05 3.2 + + + Final RHF results + ------------------ + + Total SCF energy = -75.968592547245 + One-electron energy = -121.283802511426 + Two-electron energy = 37.050444973814 + Nuclear repulsion energy = 8.264764990367 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.5877 + 2 -1.3057 + 3 -0.6431 + 4 -0.5571 + 5 -0.4978 + 6 0.1651 + 7 0.2731 + 8 0.9243 + 9 1.0998 + 10 1.1384 + 11 1.1641 + 12 1.3533 + 13 1.4746 + 14 2.0249 + 15 2.0563 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.305738D+00 + MO Center= 1.3D-02, -1.4D-01, -1.4D-16, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.480028 1 O s 6 0.472148 1 O s + 1 -0.212449 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.431196D-01 + MO Center= 2.9D-02, -6.7D-02, -1.1D-17, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.454131 1 O py 8 0.294030 1 O py + 16 -0.258341 2 H s 3 -0.237514 1 O px + 6 0.190301 1 O s 17 -0.150269 2 H s + + Vector 4 Occ=2.000000D+00 E=-5.570511D-01 + MO Center= -5.1D-02, 6.4D-02, 9.7D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.475070 1 O px 7 0.356946 1 O px + 6 -0.261235 1 O s 18 0.216675 3 H s + 19 0.201473 3 H s 4 0.192318 1 O py + 2 -0.150345 1 O s + + Vector 5 Occ=2.000000D+00 E=-4.978272D-01 + MO Center= -1.4D-01, -8.8D-02, 2.6D-16, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.646130 1 O pz 9 0.504545 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.650660D-01 + MO Center= 6.3D-01, 5.0D-01, -8.9D-18, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.083343 3 H s 6 -0.973486 1 O s + 17 0.550773 2 H s 7 -0.491177 1 O px + 8 -0.268738 1 O py 3 -0.258597 1 O px + 4 -0.178862 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.730503D-01 + MO Center= 6.7D-01, -6.5D-01, 2.8D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.618692 2 H s 19 -0.706687 3 H s + 6 -0.695102 1 O s 8 0.685434 1 O py + 4 0.320346 1 O py 7 -0.251553 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.242903D-01 + MO Center= 4.6D-01, 6.8D-01, -7.3D-17, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.159833 3 H s 18 1.086393 3 H s + 6 0.535901 1 O s 16 -0.403070 2 H s + 17 0.339906 2 H s 11 0.276843 1 O dxy + 7 0.208470 1 O px 2 -0.204987 1 O s + 3 -0.172139 1 O px 4 -0.151313 1 O py + + Vector 9 Occ=0.000000D+00 E= 1.099848D+00 + MO Center= 1.6D-01, -1.7D-01, -4.0D-17, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.484842 1 O s 16 0.987566 2 H s + 2 -0.832946 1 O s 17 -0.710057 2 H s + 19 -0.448570 3 H s 8 0.428175 1 O py + 15 -0.361269 1 O dzz 18 0.319574 3 H s + 7 -0.308943 1 O px 10 -0.221066 1 O dxx + + Vector 10 Occ=0.000000D+00 E= 1.138358D+00 + MO Center= -4.6D-01, -2.7D-01, -6.4D-15, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.449622 1 O s 3 0.792593 1 O px + 2 -0.677790 1 O s 7 -0.546682 1 O px + 16 -0.493981 2 H s 13 -0.302495 1 O dyy + 10 -0.298219 1 O dxx 15 -0.195228 1 O dzz + 8 -0.185837 1 O py + + Vector 11 Occ=0.000000D+00 E= 1.164139D+00 + MO Center= -1.5D-01, -8.4D-02, 6.4D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.039435 1 O pz 5 0.958398 1 O pz + + Vector 12 Occ=0.000000D+00 E= 1.353339D+00 + MO Center= -1.1D-01, -2.6D-01, 1.8D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.399036 1 O py 4 -0.997672 1 O py + 17 0.950056 2 H s 6 -0.649210 1 O s + 19 -0.475399 3 H s 2 0.266473 1 O s + 16 -0.165405 2 H s + + Vector 13 Occ=0.000000D+00 E= 1.474559D+00 + MO Center= 3.1D-01, -5.8D-02, 3.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.898876 1 O s 7 1.261231 1 O px + 2 -1.186124 1 O s 17 -0.768237 2 H s + 3 -0.586509 1 O px 13 -0.580103 1 O dyy + 18 -0.487516 3 H s 10 -0.417044 1 O dxx + 16 -0.414339 2 H s 19 -0.299744 3 H s + + Vector 14 Occ=0.000000D+00 E= 2.024942D+00 + MO Center= -1.9D-01, -8.2D-02, 1.5D-16, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.943316 1 O dxx 13 -0.750422 1 O dyy + 11 0.173253 1 O dxy 15 -0.161338 1 O dzz + + Vector 15 Occ=0.000000D+00 E= 2.056270D+00 + MO Center= -1.6D-01, -7.2D-02, -2.3D-16, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.430678 1 O dyz 12 -0.975453 1 O dxz + + + center of mass + -------------- + x = -0.13725841 y = -0.13300309 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.705076859414 -0.808286964940 0.000000000000 + -0.808286964940 3.363932083078 0.000000000000 + 0.000000000000 0.000000000000 8.069008942492 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.80 2.00 0.92 2.78 0.97 2.07 0.06 + 2 H 1 0.56 0.46 0.10 + 3 H 1 0.63 0.37 0.26 + + 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 0.961859 0.000000 -0.166977 + 1 0 1 0 0.066368 0.000000 -1.118845 + 1 0 0 1 -0.000000 0.000000 0.000000 + + 2 2 0 0 -4.281252 0.000000 3.010583 + 2 1 1 0 0.076820 0.000000 0.762884 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -3.268685 0.000000 4.783600 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -5.549358 0.000000 0.000000 + + + Parallel integral file used 1 records with 0 large values + + Line search: + step= 0.96 grad=-8.5D-02 hess= 5.0D-02 energy= -75.968593 mode=downhill + new step= 0.85 predicted energy= -75.969276 + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "h2o_cart" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.15396127 -0.09149684 0.00000000 + 2 H 1.0000 0.52966745 -0.74093866 0.00000000 + 3 H 1.0000 0.61177304 0.83243550 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 8.3533509724 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.1705471255 -1.2103276927 0.0000000000 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + + Forming initial guess at 3.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 3.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9679909857 4.22D-02 1.73D-02 3.2 + 2 -75.9681215090 9.26D-04 5.23D-04 3.2 + 3 -75.9681216298 6.38D-06 2.97D-06 3.2 + + + Final RHF results + ------------------ + + Total SCF energy = -75.968121629772 + One-electron energy = -121.436189942741 + Two-electron energy = 37.114717340605 + Nuclear repulsion energy = 8.353350972363 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.5864 + 2 -1.3119 + 3 -0.6469 + 4 -0.5593 + 5 -0.4988 + 6 0.1650 + 7 0.2767 + 8 0.9218 + 9 1.1087 + 10 1.1457 + 11 1.1639 + 12 1.3569 + 13 1.4795 + 14 2.0207 + 15 2.0537 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.311897D+00 + MO Center= 1.8D-02, -1.5D-01, -1.4D-16, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.479139 1 O s 6 0.467141 1 O s + 1 -0.211933 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.469396D-01 + MO Center= 1.6D-02, -6.7D-02, -1.2D-17, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.449228 1 O py 8 0.287969 1 O py + 16 -0.260301 2 H s 3 -0.254658 1 O px + 6 0.205186 1 O s + + Vector 4 Occ=2.000000D+00 E=-5.593294D-01 + MO Center= -4.5D-02, 6.3D-02, 9.5D-17, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.466467 1 O px 7 0.350594 1 O px + 6 -0.258032 1 O s 18 0.220568 3 H s + 4 0.207197 1 O py 19 0.204562 3 H s + 8 0.159295 1 O py + + Vector 5 Occ=2.000000D+00 E=-4.988100D-01 + MO Center= -1.4D-01, -9.5D-02, 2.6D-16, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.646030 1 O pz 9 0.504620 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.650143D-01 + MO Center= 6.3D-01, 5.1D-01, -1.9D-18, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.088663 3 H s 6 -0.971644 1 O s + 17 0.538062 2 H s 7 -0.487569 1 O px + 8 -0.281269 1 O py 3 -0.254820 1 O px + 4 -0.187211 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.766621D-01 + MO Center= 6.8D-01, -6.7D-01, 3.9D-18, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.663824 2 H s 6 -0.742203 1 O s + 19 -0.703710 3 H s 8 0.680216 1 O py + 4 0.313622 1 O py 7 -0.265004 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.218354D-01 + MO Center= 4.6D-01, 6.7D-01, 2.8D-17, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.161321 3 H s 18 1.083729 3 H s + 6 0.551648 1 O s 16 -0.403232 2 H s + 17 0.325261 2 H s 11 0.271957 1 O dxy + 7 0.225222 1 O px 2 -0.207231 1 O s + 3 -0.176328 1 O px + + Vector 9 Occ=0.000000D+00 E= 1.108685D+00 + MO Center= -7.1D-02, -2.8D-02, -2.0D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.754324 1 O s 2 -0.966055 1 O s + 16 0.842267 2 H s 17 -0.618474 2 H s + 19 -0.454307 3 H s 7 -0.443842 1 O px + 8 0.422076 1 O py 15 -0.397856 1 O dzz + 18 0.283735 3 H s 10 -0.281648 1 O dxx + + Vector 10 Occ=0.000000D+00 E= 1.145724D+00 + MO Center= -2.6D-01, -3.8D-01, 4.1D-16, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.069922 1 O s 3 0.783788 1 O px + 16 -0.702972 2 H s 2 -0.457885 1 O s + 7 -0.455192 1 O px 8 -0.326763 1 O py + 13 -0.247599 1 O dyy 10 -0.240384 1 O dxx + 17 0.228862 2 H s 18 -0.180720 3 H s + + Vector 11 Occ=0.000000D+00 E= 1.163871D+00 + MO Center= -1.5D-01, -9.1D-02, -3.2D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.039389 1 O pz 5 0.958460 1 O pz + + Vector 12 Occ=0.000000D+00 E= 1.356878D+00 + MO Center= -8.5D-02, -2.9D-01, 1.0D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.378546 1 O py 17 1.003931 2 H s + 4 -0.993536 1 O py 6 -0.719083 1 O s + 19 -0.471389 3 H s 2 0.300556 1 O s + 16 -0.212240 2 H s 7 -0.165571 1 O px + + Vector 13 Occ=0.000000D+00 E= 1.479538D+00 + MO Center= 3.0D-01, -6.2D-02, 1.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.933045 1 O s 7 1.273738 1 O px + 2 -1.189374 1 O s 17 -0.797761 2 H s + 3 -0.574166 1 O px 13 -0.576509 1 O dyy + 18 -0.499735 3 H s 10 -0.425880 1 O dxx + 16 -0.424947 2 H s 19 -0.286794 3 H s + + Vector 14 Occ=0.000000D+00 E= 2.020671D+00 + MO Center= -1.9D-01, -8.8D-02, -1.6D-16, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.931892 1 O dxx 13 -0.766349 1 O dyy + 11 0.198589 1 O dxy + + Vector 15 Occ=0.000000D+00 E= 2.053661D+00 + MO Center= -1.6D-01, -7.9D-02, -1.4D-16, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.379913 1 O dyz 12 -1.045906 1 O dxz + + + center of mass + -------------- + x = -0.13768281 y = -0.14387816 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.575093124589 -0.868252387459 0.000000000000 + -0.868252387459 3.369211450771 0.000000000000 + 0.000000000000 0.000000000000 7.944304575360 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.80 2.00 0.92 2.79 0.97 2.06 0.07 + 2 H 1 0.56 0.47 0.09 + 3 H 1 0.64 0.37 0.26 + + 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 0.965609 0.000000 -0.170547 + 1 0 1 0 0.073415 0.000000 -1.210328 + 1 0 0 1 -0.000000 0.000000 0.000000 + + 2 2 0 0 -4.260437 0.000000 3.015573 + 2 1 1 0 0.081491 0.000000 0.819582 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -3.318790 0.000000 4.674210 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -5.535725 0.000000 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.290945 -0.172904 0.000000 -0.090765 -0.108572 0.000000 + 2 H 1.000926 -1.400171 0.000000 0.001400 0.018016 -0.000000 + 3 H 1.156083 1.573075 0.000000 0.089365 0.090556 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.05 | + ---------------------------------------- + | WALL | 0.00 | 0.05 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -75.96812163 -3.5D-02 0.01323 0.01008 0.09366 0.22504 3.4 + + + Internal coordinate gradient before constraints + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1*Stretch r 1 3 1.20000 0.12675 + 2 Stretch 1 2 0.94293 -0.01139 + 3 Bend 2 1 3 93.87978 -0.01323 + + Internal coordinate gradient after constraints + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1*Stretch r 1 3 1.20000 -0.00000 + 2 Stretch 1 2 0.94293 -0.01139 + 3 Bend 2 1 3 93.87978 -0.01323 + + Restricting large step in mode 1 eval= 4.0D-02 step= 3.2D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 1.00 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + + Forming initial guess at 3.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 3.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9687918826 1.10D-01 4.84D-02 3.3 + 2 -75.9696876636 6.33D-03 2.76D-03 3.3 + 3 -75.9696923804 3.58D-05 1.67D-05 3.4 + + + Final RHF results + ------------------ + + Total SCF energy = -75.969692380385 + One-electron energy = -121.424079784309 + Two-electron energy = 37.129780947068 + Nuclear repulsion energy = 8.324606456855 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.5809 + 2 -1.3047 + 3 -0.6565 + 4 -0.5455 + 5 -0.4946 + 6 0.1660 + 7 0.2791 + 8 0.9364 + 9 1.1031 + 10 1.1471 + 11 1.1670 + 12 1.3668 + 13 1.4387 + 14 2.0392 + 15 2.0524 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.304711D+00 + MO Center= 4.2D-02, -1.5D-01, -1.0D-16, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.480315 1 O s 6 0.469047 1 O s + 1 -0.212560 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.565195D-01 + MO Center= 7.4D-02, -3.6D-02, -1.0D-17, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.467266 1 O py 8 0.300337 1 O py + 16 -0.254054 2 H s 3 -0.192938 1 O px + 6 0.173378 1 O s 18 0.162249 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.455470D-01 + MO Center= -4.9D-02, 4.3D-02, 5.0D-17, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.506436 1 O px 7 0.382432 1 O px + 6 -0.265203 1 O s 18 0.199128 3 H s + 19 0.186655 3 H s + + Vector 5 Occ=2.000000D+00 E=-4.945689D-01 + MO Center= -9.6D-02, -8.9D-02, 2.5D-16, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.644663 1 O pz 9 0.506162 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.660135D-01 + MO Center= 6.1D-01, 5.4D-01, -4.4D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.094922 3 H s 6 0.999035 1 O s + 17 -0.557521 2 H s 7 0.467578 1 O px + 8 0.268908 1 O py 3 0.248138 1 O px + 4 0.177251 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.790684D-01 + MO Center= 6.6D-01, -7.1D-01, 6.3D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.643057 2 H s 6 -0.731318 1 O s + 8 0.712570 1 O py 19 -0.687244 3 H s + 4 0.316203 1 O py 7 -0.230413 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.363739D-01 + MO Center= 4.9D-01, 7.9D-01, 1.2D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.164884 3 H s 18 1.134279 3 H s + 6 0.567193 1 O s 11 0.261848 1 O dxy + 16 -0.256599 2 H s 2 -0.230747 1 O s + 17 0.215971 2 H s 3 -0.189717 1 O px + 4 -0.176624 1 O py 7 0.168464 1 O px + + Vector 9 Occ=0.000000D+00 E= 1.103078D+00 + MO Center= 1.4D-01, -2.4D-01, 2.5D-17, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.139236 1 O s 16 1.073116 2 H s + 2 -0.692119 1 O s 17 -0.647528 2 H s + 8 0.509228 1 O py 7 -0.399302 1 O px + 19 -0.341117 3 H s 15 -0.311942 1 O dzz + 18 0.216464 3 H s 11 -0.209050 1 O dxy + + Vector 10 Occ=0.000000D+00 E= 1.147096D+00 + MO Center= -4.6D-01, -2.7D-01, -1.2D-15, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.544288 1 O s 3 0.782738 1 O px + 2 -0.710277 1 O s 7 -0.556052 1 O px + 16 -0.481419 2 H s 13 -0.320462 1 O dyy + 10 -0.289409 1 O dxx 15 -0.209980 1 O dzz + 8 -0.182890 1 O py + + Vector 11 Occ=0.000000D+00 E= 1.166978D+00 + MO Center= -1.1D-01, -8.5D-02, 3.1D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.038712 1 O pz 5 0.959377 1 O pz + + Vector 12 Occ=0.000000D+00 E= 1.366837D+00 + MO Center= -9.0D-02, -2.5D-01, -1.3D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.432465 1 O py 4 -1.006147 1 O py + 17 0.929441 2 H s 6 -0.548609 1 O s + 19 -0.472647 3 H s 2 0.222848 1 O s + 16 -0.170733 2 H s + + Vector 13 Occ=0.000000D+00 E= 1.438708D+00 + MO Center= 4.0D-01, -1.0D-01, 9.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.075964 1 O s 2 -1.274525 1 O s + 7 1.183833 1 O px 17 -0.890274 2 H s + 13 -0.606993 1 O dyy 3 -0.593905 1 O px + 18 -0.405835 3 H s 10 -0.382994 1 O dxx + 19 -0.335170 3 H s 16 -0.306683 2 H s + + Vector 14 Occ=0.000000D+00 E= 2.039193D+00 + MO Center= -1.5D-01, -8.1D-02, 8.8D-18, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.996461 1 O dxx 13 -0.625397 1 O dyy + 15 -0.320415 1 O dzz 6 -0.166608 1 O s + + Vector 15 Occ=0.000000D+00 E= 2.052447D+00 + MO Center= -1.2D-01, -7.4D-02, -4.3D-17, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.581093 1 O dyz 12 -0.706434 1 O dxz + + + center of mass + -------------- + x = -0.07289151 y = -0.13394497 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 5.202024715087 -0.811136843655 0.000000000000 + -0.811136843655 2.823153160648 0.000000000000 + 0.000000000000 0.000000000000 8.025177875735 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.82 2.00 0.91 2.80 0.96 2.08 0.06 + 2 H 1 0.56 0.47 0.09 + 3 H 1 0.62 0.37 0.25 + + 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 0.908444 0.000000 0.374488 + 1 0 1 0 0.077017 0.000000 -1.126768 + 1 0 0 1 -0.000000 0.000000 0.000000 + + 2 2 0 0 -4.363343 0.000000 2.538821 + 2 1 1 0 0.102705 0.000000 0.709359 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.947519 0.000000 5.278325 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -5.535796 0.000000 0.000000 + + + Parallel integral file used 1 records with 0 large values + + Line search: + step= 1.00 grad=-4.0D-03 hess= 2.4D-03 energy= -75.969692 mode=downhill + new step= 0.82 predicted energy= -75.969768 + + -------- + Step 3 + -------- + + + Geometry "geometry" -> "h2o_cart" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.12026064 -0.08617986 0.00000000 + 2 H 1.0000 0.50999166 -0.78913042 0.00000000 + 3 H 1.0000 0.59774821 0.87531028 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 8.3293341502 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.2752474874 -1.1399942513 0.0000000000 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + + Forming initial guess at 3.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 3.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9697325850 1.90D-02 9.36D-03 3.4 + 2 -75.9697591412 3.35D-04 1.31D-04 3.4 + 3 -75.9697591561 2.64D-06 1.37D-06 3.4 + + + Final RHF results + ------------------ + + Total SCF energy = -75.969759156124 + One-electron energy = -121.425722219541 + Two-electron energy = 37.126628913220 + Nuclear repulsion energy = 8.329334150196 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.5820 + 2 -1.3060 + 3 -0.6548 + 4 -0.5481 + 5 -0.4954 + 6 0.1660 + 7 0.2786 + 8 0.9341 + 9 1.1044 + 10 1.1464 + 11 1.1664 + 12 1.3649 + 13 1.4460 + 14 2.0353 + 15 2.0528 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.305970D+00 + MO Center= 3.8D-02, -1.5D-01, -9.9D-17, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.480151 1 O s 6 0.468758 1 O s + 1 -0.212464 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.548178D-01 + MO Center= 6.5D-02, -4.1D-02, -1.2D-17, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.465173 1 O py 8 0.298898 1 O py + 16 -0.255032 2 H s 3 -0.202340 1 O px + 6 0.177975 1 O s 18 0.158426 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.481260D-01 + MO Center= -5.0D-02, 4.6D-02, 4.9D-17, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.500813 1 O px 7 0.377650 1 O px + 6 -0.264804 1 O s 18 0.202569 3 H s + 19 0.189346 3 H s 4 0.154255 1 O py + + Vector 5 Occ=2.000000D+00 E=-4.953605D-01 + MO Center= -1.0D-01, -9.0D-02, 2.5D-16, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.644925 1 O pz 9 0.505868 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.660327D-01 + MO Center= 6.1D-01, 5.3D-01, 2.1D-18, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.094304 3 H s 6 -0.994523 1 O s + 17 0.554377 2 H s 7 -0.471471 1 O px + 8 -0.271247 1 O py 3 -0.249369 1 O px + 4 -0.179100 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.786198D-01 + MO Center= 6.6D-01, -7.0D-01, -3.9D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.646030 2 H s 6 -0.733434 1 O s + 8 0.706926 1 O py 19 -0.688848 3 H s + 4 0.315888 1 O py 7 -0.236674 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.341070D-01 + MO Center= 4.8D-01, 7.7D-01, 5.7D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.162952 3 H s 18 1.124859 3 H s + 6 0.565562 1 O s 16 -0.290376 2 H s + 11 0.265242 1 O dxy 17 0.238092 2 H s + 2 -0.226147 1 O s 3 -0.187189 1 O px + 7 0.180675 1 O px 4 -0.171584 1 O py + + Vector 9 Occ=0.000000D+00 E= 1.104371D+00 + MO Center= 1.2D-01, -2.0D-01, 1.4D-16, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.254553 1 O s 16 1.039850 2 H s + 2 -0.744242 1 O s 17 -0.646328 2 H s + 8 0.499591 1 O py 7 -0.404464 1 O px + 19 -0.373237 3 H s 15 -0.329566 1 O dzz + 18 0.239770 3 H s 10 -0.216702 1 O dxx + + Vector 10 Occ=0.000000D+00 E= 1.146447D+00 + MO Center= -4.4D-01, -2.9D-01, -2.4D-15, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.483851 1 O s 3 0.784914 1 O px + 2 -0.677302 1 O s 7 -0.540621 1 O px + 16 -0.519156 2 H s 13 -0.312535 1 O dyy + 10 -0.283361 1 O dxx 8 -0.207595 1 O py + 15 -0.195130 1 O dzz + + Vector 11 Occ=0.000000D+00 E= 1.166395D+00 + MO Center= -1.2D-01, -8.6D-02, 2.3D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.038843 1 O pz 5 0.959201 1 O pz + + Vector 12 Occ=0.000000D+00 E= 1.364939D+00 + MO Center= -8.9D-02, -2.6D-01, -3.3D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.422868 1 O py 4 -1.004285 1 O py + 17 0.947932 2 H s 6 -0.596453 1 O s + 19 -0.469624 3 H s 2 0.244350 1 O s + 16 -0.178751 2 H s + + Vector 13 Occ=0.000000D+00 E= 1.446020D+00 + MO Center= 3.8D-01, -9.2D-02, -4.7D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.050301 1 O s 2 -1.258954 1 O s + 7 1.201032 1 O px 17 -0.868802 2 H s + 13 -0.605053 1 O dyy 3 -0.590786 1 O px + 18 -0.424426 3 H s 10 -0.387427 1 O dxx + 16 -0.330853 2 H s 19 -0.329273 3 H s + + Vector 14 Occ=0.000000D+00 E= 2.035347D+00 + MO Center= -1.6D-01, -8.2D-02, -4.5D-16, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.988838 1 O dxx 13 -0.650409 1 O dyy + 15 -0.290145 1 O dzz 6 -0.159964 1 O s + + Vector 15 Occ=0.000000D+00 E= 2.052786D+00 + MO Center= -1.3D-01, -7.5D-02, 2.1D-16, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.557286 1 O dyz 12 -0.757405 1 O dxz + + + center of mass + -------------- + x = -0.08468881 y = -0.13551725 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 5.092101060149 -0.819913871213 0.000000000000 + -0.819913871213 2.918920529341 0.000000000000 + 0.000000000000 0.000000000000 8.011021589489 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.82 2.00 0.91 2.80 0.97 2.08 0.06 + 2 H 1 0.56 0.47 0.09 + 3 H 1 0.62 0.37 0.25 + + 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 0.918916 0.000000 0.275247 + 1 0 1 0 0.076016 0.000000 -1.139994 + 1 0 0 1 -0.000000 0.000000 0.000000 + + 2 2 0 0 -4.345059 0.000000 2.617931 + 2 1 1 0 0.098318 0.000000 0.727346 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -3.013210 0.000000 5.172010 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -5.535674 0.000000 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.227260 -0.162856 0.000000 -0.073223 -0.110458 0.000000 + 2 H 0.963744 -1.491240 0.000000 -0.005052 0.005674 -0.000000 + 3 H 1.129580 1.654097 0.000000 0.078275 0.104784 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.05 | + ---------------------------------------- + | WALL | 0.00 | 0.05 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 3 -75.96975916 -1.6D-03 0.00760 0.00439 0.04728 0.08588 3.6 + + + Internal coordinate gradient before constraints + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1*Stretch r 1 3 1.20000 0.13079 + 2 Stretch 1 2 0.94412 -0.00760 + 3 Bend 2 1 3 101.37004 -0.00002 + + Internal coordinate gradient after constraints + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1*Stretch r 1 3 1.20000 0.00000 + 2 Stretch 1 2 0.94412 -0.00760 + 3 Bend 2 1 3 101.37004 -0.00002 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + + Forming initial guess at 3.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 3.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9697932838 9.23D-03 3.64D-03 3.5 + 2 -75.9697997652 3.53D-05 1.60D-05 3.5 + + + Final RHF results + ------------------ + + Total SCF energy = -75.969799765239 + One-electron energy = -121.389649656377 + Two-electron energy = 37.110860485379 + Nuclear repulsion energy = 8.308989405759 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.5824 + 2 -1.3047 + 3 -0.6536 + 4 -0.5480 + 5 -0.4952 + 6 0.1660 + 7 0.2777 + 8 0.9342 + 9 1.1020 + 10 1.1451 + 11 1.1664 + 12 1.3639 + 13 1.4459 + 14 2.0359 + 15 2.0534 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.304720D+00 + MO Center= 3.6D-02, -1.5D-01, -9.9D-17, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.480312 1 O s 6 0.469880 1 O s + 1 -0.212560 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.536248D-01 + MO Center= 6.6D-02, -4.2D-02, -1.2D-17, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.465385 1 O py 8 0.299723 1 O py + 16 -0.254739 2 H s 3 -0.200426 1 O px + 6 0.175590 1 O s 18 0.158690 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.479523D-01 + MO Center= -5.0D-02, 4.7D-02, 5.0D-17, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.501182 1 O px 7 0.377928 1 O px + 6 -0.265055 1 O s 18 0.202326 3 H s + 19 0.189238 3 H s 4 0.152917 1 O py + + Vector 5 Occ=2.000000D+00 E=-4.952434D-01 + MO Center= -1.0D-01, -8.9D-02, 2.5D-16, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.644982 1 O pz 9 0.505811 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.659539D-01 + MO Center= 6.1D-01, 5.3D-01, -1.9D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.092593 3 H s 6 0.994089 1 O s + 17 -0.557032 2 H s 7 0.472810 1 O px + 8 0.268507 1 O py 3 0.250418 1 O px + 4 0.177366 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.777499D-01 + MO Center= 6.6D-01, -7.0D-01, 1.6D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.636117 2 H s 6 -0.722362 1 O s + 8 0.707243 1 O py 19 -0.690747 3 H s + 4 0.317449 1 O py 7 -0.234557 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.342491D-01 + MO Center= 4.8D-01, 7.7D-01, 7.1D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.163075 3 H s 18 1.124561 3 H s + 6 0.562778 1 O s 16 -0.292488 2 H s + 11 0.266274 1 O dxy 17 0.242583 2 H s + 2 -0.225498 1 O s 3 -0.186411 1 O px + 7 0.178848 1 O px 4 -0.171919 1 O py + + Vector 9 Occ=0.000000D+00 E= 1.101954D+00 + MO Center= 1.5D-01, -2.3D-01, -1.2D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.207438 1 O s 16 1.059684 2 H s + 2 -0.719021 1 O s 17 -0.664566 2 H s + 8 0.492495 1 O py 7 -0.374898 1 O px + 19 -0.368264 3 H s 15 -0.321916 1 O dzz + 18 0.244241 3 H s 10 -0.205564 1 O dxx + + Vector 10 Occ=0.000000D+00 E= 1.145075D+00 + MO Center= -4.7D-01, -2.7D-01, 8.2D-15, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.533714 1 O s 3 0.784998 1 O px + 2 -0.709216 1 O s 7 -0.556975 1 O px + 16 -0.476293 2 H s 13 -0.318184 1 O dyy + 10 -0.292513 1 O dxx 15 -0.209407 1 O dzz + 8 -0.179639 1 O py + + Vector 11 Occ=0.000000D+00 E= 1.166374D+00 + MO Center= -1.2D-01, -8.4D-02, -8.5D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.038870 1 O pz 5 0.959164 1 O pz + + Vector 12 Occ=0.000000D+00 E= 1.363888D+00 + MO Center= -9.5D-02, -2.5D-01, 8.9D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.426287 1 O py 4 -1.004282 1 O py + 17 0.938979 2 H s 6 -0.590159 1 O s + 19 -0.469981 3 H s 2 0.240665 1 O s + 16 -0.168108 2 H s + + Vector 13 Occ=0.000000D+00 E= 1.445873D+00 + MO Center= 3.8D-01, -8.9D-02, 1.8D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.036333 1 O s 2 -1.254789 1 O s + 7 1.200842 1 O px 17 -0.857599 2 H s + 13 -0.604435 1 O dyy 3 -0.592651 1 O px + 18 -0.424441 3 H s 10 -0.386947 1 O dxx + 16 -0.332664 2 H s 19 -0.331096 3 H s + + Vector 14 Occ=0.000000D+00 E= 2.035875D+00 + MO Center= -1.6D-01, -8.1D-02, -1.3D-16, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.988848 1 O dxx 13 -0.650765 1 O dyy + 15 -0.289947 1 O dzz 6 -0.158882 1 O s + + Vector 15 Occ=0.000000D+00 E= 2.053407D+00 + MO Center= -1.3D-01, -7.4D-02, 1.3D-16, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.560449 1 O dyz 12 -0.750885 1 O dxz + + + center of mass + -------------- + x = -0.08640306 y = -0.13321432 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 5.105586494195 -0.808609034546 0.000000000000 + -0.808609034546 2.932653024202 0.000000000000 + 0.000000000000 0.000000000000 8.038239518398 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.81 2.00 0.91 2.80 0.97 2.08 0.06 + 2 H 1 0.56 0.47 0.09 + 3 H 1 0.62 0.37 0.25 + + 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 0.919675 0.000000 0.260827 + 1 0 1 0 0.074012 0.000000 -1.120622 + 1 0 0 1 -0.000000 0.000000 0.000000 + + 2 2 0 0 -4.347033 0.000000 2.629395 + 2 1 1 0 0.096800 0.000000 0.719079 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -3.011822 0.000000 5.181366 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -5.538935 0.000000 0.000000 + + + Parallel integral file used 1 records with 0 large values + + Line search: + step= 1.00 grad=-6.0D-05 hess= 2.0D-05 energy= -75.969800 mode=downhill + new step= 1.54 predicted energy= -75.969805 + + -------- + Step 4 + -------- + + + Geometry "geometry" -> "h2o_cart" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.12193754 -0.08392564 0.00000000 + 2 H 1.0000 0.51175769 -0.79245113 0.00000000 + 3 H 1.0000 0.59765906 0.87637678 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 8.2980946544 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.2530654297 -1.1101752915 0.0000000000 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + + Forming initial guess at 3.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 3.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9698038142 4.94D-03 1.95D-03 3.5 + 2 -75.9698056823 1.94D-05 8.89D-06 3.6 + + + Final RHF results + ------------------ + + Total SCF energy = -75.969805682252 + One-electron energy = -121.370306021742 + Two-electron energy = 37.102405685084 + Nuclear repulsion energy = 8.298094654406 Time for solution = 0.0s @@ -3025,135 +13958,135 @@ File balance: exchanges= 0 moved= 0 time= 0.0 13 1.4458 14 2.0362 15 2.0537 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.304053D+00 - MO Center= -5.8D-02, -1.1D-16, 1.4D-01, r^2= 5.1D-01 + MO Center= 3.5D-02, -1.5D-01, -1.0D-16, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.480398 1 O s 6 0.470479 1 O s 1 -0.212611 1 O s - + Vector 3 Occ=2.000000D+00 E=-6.529837D-01 - MO Center= 2.9D-02, -4.7D-16, 7.3D-02, r^2= 8.4D-01 + MO Center= 6.6D-02, -4.2D-02, -1.2D-17, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.493793 1 O pz 9 0.309694 1 O pz - 16 0.254575 2 H s 6 -0.174300 1 O s - 18 -0.158838 3 H s - + 4 0.465508 1 O py 8 0.300170 1 O py + 16 -0.254575 2 H s 3 -0.199374 1 O px + 6 0.174300 1 O s 18 0.158838 3 H s + Vector 4 Occ=2.000000D+00 E=-5.478566D-01 - MO Center= -1.3D-02, 5.7D-16, -6.8D-02, r^2= 8.7D-01 + MO Center= -5.1D-02, 4.7D-02, 5.0D-17, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.495075 1 O px 7 0.377754 1 O px + 3 0.501380 1 O px 7 0.378081 1 O px 6 -0.265200 1 O s 18 0.202191 3 H s - 19 0.189176 3 H s 5 0.171586 1 O pz - - Vector 5 Occ=2.000000D+00 E=-4.951807D-01 - MO Center= -1.4D-01, 3.3D-16, 9.4D-03, r^2= 6.0D-01 + 19 0.189176 3 H s 4 0.152182 1 O py + + Vector 5 Occ=2.000000D+00 E=-4.951808D-01 + MO Center= -1.0D-01, -8.8D-02, 2.5D-16, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.645014 1 O py 8 0.505779 1 O py - + 5 0.645014 1 O pz 9 0.505779 1 O pz + Vector 6 Occ=0.000000D+00 E= 1.659101D-01 - MO Center= 8.1D-01, 6.5D-17, -6.8D-02, r^2= 2.1D+00 + MO Center= 6.1D-01, 5.3D-01, -4.3D-17, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.091652 3 H s 6 0.993850 1 O s - 17 -0.558479 2 H s 7 0.540045 1 O px - 3 0.306751 1 O px - + 19 -1.091651 3 H s 6 0.993850 1 O s + 17 -0.558479 2 H s 7 0.473534 1 O px + 8 0.267015 1 O py 3 0.250988 1 O px + 4 0.176420 1 O py + Vector 7 Occ=0.000000D+00 E= 2.772772D-01 - MO Center= 1.3D-01, -7.1D-18, 9.5D-01, r^2= 2.2D+00 + MO Center= 6.6D-01, -7.0D-01, -3.6D-17, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.630771 2 H s 6 -0.716391 1 O s - 9 -0.709491 1 O pz 19 -0.691800 3 H s - 5 -0.301508 1 O pz 7 0.226980 1 O px - + 8 0.707406 1 O py 19 -0.691800 3 H s + 4 0.318288 1 O py 7 -0.233398 1 O px + Vector 8 Occ=0.000000D+00 E= 9.343249D-01 - MO Center= 8.4D-01, 2.2D-17, -3.4D-01, r^2= 1.4D+00 + MO Center= 4.8D-01, 7.7D-01, -9.0D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 -1.163132 3 H s 18 1.124392 3 H s 6 0.561258 1 O s 16 -0.293657 2 H s - 3 -0.251627 1 O px 17 0.245027 2 H s - 2 -0.225135 1 O s 9 0.170599 1 O pz - 12 -0.162700 1 O dxz - + 11 0.266831 1 O dxy 17 0.245027 2 H s + 2 -0.225134 1 O s 3 -0.185986 1 O px + 7 0.177863 1 O px 4 -0.172105 1 O py + Vector 9 Occ=0.000000D+00 E= 1.100590D+00 - MO Center= -6.0D-03, 1.9D-16, 3.0D-01, r^2= 1.5D+00 + MO Center= 1.7D-01, -2.4D-01, -1.5D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.182682 1 O s 16 1.069117 2 H s 2 -0.705567 1 O s 17 -0.673901 2 H s - 9 -0.606029 1 O pz 19 -0.365442 3 H s - 13 -0.317745 1 O dyy 10 -0.264987 1 O dxx - 18 0.246513 3 H s - + 8 0.488035 1 O py 19 -0.365442 3 H s + 7 -0.359315 1 O px 15 -0.317745 1 O dzz + 18 0.246513 3 H s 11 -0.202553 1 O dxy + Vector 10 Occ=0.000000D+00 E= 1.144401D+00 - MO Center= -5.4D-01, -5.7D-15, -8.0D-02, r^2= 1.0D+00 + MO Center= -4.8D-01, -2.5D-01, -1.2D-15, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.558852 1 O s 2 -0.725315 1 O s - 3 0.618558 1 O px 7 -0.554235 1 O px - 5 0.483204 1 O pz 16 -0.453962 2 H s - 15 -0.373461 1 O dzz 10 -0.244516 1 O dxx - 13 -0.216652 1 O dyy 9 -0.198010 1 O pz - + 6 1.558852 1 O s 3 0.784444 1 O px + 2 -0.725315 1 O s 7 -0.564773 1 O px + 16 -0.453962 2 H s 13 -0.320914 1 O dyy + 10 -0.297062 1 O dxx 15 -0.216652 1 O dzz + 8 -0.165578 1 O py + Vector 11 Occ=0.000000D+00 E= 1.166363D+00 - MO Center= -1.4D-01, 5.3D-15, -1.7D-03, r^2= 1.1D+00 + MO Center= -1.2D-01, -8.4D-02, 1.4D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -1.038886 1 O py 4 0.959143 1 O py - + 9 -1.038886 1 O pz 5 0.959143 1 O pz + Vector 12 Occ=0.000000D+00 E= 1.363342D+00 - MO Center= -2.3D-01, -1.1D-16, 1.5D-01, r^2= 1.3D+00 + MO Center= -9.8D-02, -2.5D-01, -2.2D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.209673 1 O pz 17 -0.934087 2 H s - 5 -0.850836 1 O pz 7 -0.764472 1 O px - 6 0.586524 1 O s 3 0.537462 1 O px - 19 0.470151 3 H s 2 -0.238616 1 O s - 16 0.162524 2 H s - + 8 1.427991 1 O py 4 -1.004253 1 O py + 17 0.934087 2 H s 6 -0.586524 1 O s + 19 -0.470151 3 H s 2 0.238616 1 O s + 16 -0.162524 2 H s + Vector 13 Occ=0.000000D+00 E= 1.445797D+00 - MO Center= 2.6D-01, 9.2D-17, 2.9D-01, r^2= 1.2D+00 + MO Center= 3.8D-01, -8.7D-02, 2.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 3.028880 1 O s 2 -1.252572 1 O s - 7 0.916995 1 O px 17 -0.851653 2 H s - 9 0.780677 1 O pz 3 -0.517222 1 O px - 15 -0.511347 1 O dzz 10 -0.479441 1 O dxx - 18 -0.424436 3 H s 16 -0.333608 2 H s - + 6 3.028879 1 O s 2 -1.252572 1 O s + 7 1.200735 1 O px 17 -0.851653 2 H s + 13 -0.604096 1 O dyy 3 -0.593661 1 O px + 18 -0.424436 3 H s 10 -0.386691 1 O dxx + 16 -0.333608 2 H s 19 -0.332052 3 H s + Vector 14 Occ=0.000000D+00 E= 2.036160D+00 - MO Center= -1.8D-01, -1.8D-16, -3.2D-02, r^2= 6.2D-01 + MO Center= -1.6D-01, -8.0D-02, -1.1D-16, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.523649 1 O dxz 10 0.477562 1 O dxx - 13 -0.289839 1 O dyy 6 -0.158301 1 O s - + 10 0.988852 1 O dxx 13 -0.650958 1 O dyy + 15 -0.289839 1 O dzz 6 -0.158301 1 O s + Vector 15 Occ=0.000000D+00 E= 2.053742D+00 - MO Center= -1.5D-01, 8.3D-16, -1.6D-02, r^2= 6.1D-01 + MO Center= -1.3D-01, -7.3D-02, 1.9D-16, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.703081 1 O dyz 11 -0.313624 1 O dxy - + 14 1.562165 1 O dyz 12 -0.747320 1 O dxz + center of mass -------------- - x = -0.14821932 y = 0.00000000 z = 0.05543903 + x = -0.08732571 y = -0.13197251 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.598990529194 0.000000000000 1.281229929652 - 0.000000000000 8.052961421137 0.000000000000 - 1.281229929652 0.000000000000 4.453970891942 - + 5.112901303578 -0.802488351356 0.000000000000 + -0.802488351356 2.940060152042 0.000000000000 + 0.000000000000 0.000000000000 8.052961455619 + Mulliken analysis of the total density -------------------------------------- @@ -3162,32 +14095,32 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 8 8.81 2.00 0.91 2.80 0.97 2.08 0.06 2 H 1 0.56 0.47 0.09 3 H 1 0.62 0.37 0.25 - + 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 0.787233 0.000000 -0.447809 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.481803 0.000000 1.046897 - - 2 2 0 0 -3.794875 0.000000 4.196507 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 -0.665470 0.000000 -1.433833 - 2 0 2 0 -5.540691 0.000000 0.000000 + + 1 1 0 0 0.920082 0.000000 0.253065 + 1 0 1 0 0.072938 0.000000 -1.110175 + 1 0 0 1 -0.000000 0.000000 0.000000 + + 2 2 0 0 -4.348103 0.000000 2.635597 + 2 1 1 0 0.095982 0.000000 0.714574 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -3.011043 0.000000 5.186482 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -3.564271 0.000000 3.625572 + 2 0 0 2 -5.540691 0.000000 0.000000 + - - Parallel integral file used 4 records with 0 large values + Parallel integral file used 1 records with 0 large values NWChem Gradients Module ----------------------- - - + + wavefunction = RHF @@ -3197,59 +14130,59 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 O -0.279641 0.000000 -0.007136 -0.124865 0.000000 0.038681 - 2 H -0.097832 0.000000 1.779952 -0.000052 0.000000 -0.000087 - 3 H 1.887152 0.000000 -0.675971 0.124917 0.000000 -0.038594 - + 1 O -0.230429 -0.158596 0.000000 -0.078282 -0.104688 0.000000 + 2 H 0.967082 -1.497515 0.000000 -0.000094 0.000040 -0.000000 + 3 H 1.129412 1.656112 0.000000 0.078375 0.104648 -0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.01 | + | CPU | 0.00 | 0.05 | ---------------------------------------- - | WALL | 0.00 | 0.02 | + | WALL | 0.00 | 0.05 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -75.96980568 -4.7D-05 0.00009 0.00006 0.00303 0.00704 3.4 +@ 4 -75.96980568 -4.7D-05 0.00009 0.00006 0.00303 0.00628 3.8 ok ok Internal coordinate gradient before constraints - Z-matrix (user) + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.95057 -0.00009 - 2*Stretch OH2 3 1 1.20000 0.13074 - 3 Bend HOH 3 1 2 101.34518 0.00004 - + 1*Stretch r 1 3 1.20000 0.13074 + 2 Stretch 1 2 0.95057 -0.00009 + 3 Bend 2 1 3 101.34517 0.00004 + Internal coordinate gradient after constraints - Z-matrix (user) + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.95057 -0.00009 - 2*Stretch OH2 3 1 1.20000 0.00000 - 3 Bend HOH 3 1 2 101.34518 0.00004 - + 1*Stretch r 1 3 1.20000 -0.00000 + 2 Stretch 1 2 0.95057 -0.00009 + 3 Bend 2 1 3 101.34517 0.00004 + NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -3258,8 +14191,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs use symmetry = F symmetry adapt = F @@ -3273,7 +14206,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 3.4s + Forming initial guess at 3.8s Loading old vectors from job with title : @@ -3281,7 +14214,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Starting SCF solution at 3.4s + Starting SCF solution at 3.8s @@ -3297,28 +14230,25 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 + Integral file = ./h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9698056979 3.26D-04 1.29D-04 0.9 - 2 -75.9698057067 7.75D-06 2.98D-06 0.9 + 1 -75.9698056979 3.26D-04 1.29D-04 3.7 + 2 -75.9698057066 7.75D-06 2.98D-06 3.7 Final RHF results ------------------ - Total SCF energy = -75.969805706704 - One-electron energy = -121.369573627363 - Two-electron energy = 37.102030109034 - Nuclear repulsion energy = 8.297737811624 + Total SCF energy = -75.969805706648 + One-electron energy = -121.369573623581 + Two-electron energy = 37.102030106832 + Nuclear repulsion energy = 8.297737810101 Time for solution = 0.0s @@ -3342,135 +14272,135 @@ File balance: exchanges= 0 moved= 0 time= 0.0 13 1.4459 14 2.0361 15 2.0538 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.304045D+00 - MO Center= -5.8D-02, -1.1D-16, 1.4D-01, r^2= 5.1D-01 + MO Center= 3.5D-02, -1.5D-01, -1.0D-16, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.480398 1 O s 6 0.470500 1 O s 1 -0.212612 1 O s - + Vector 3 Occ=2.000000D+00 E=-6.529342D-01 - MO Center= 2.9D-02, -4.7D-16, 7.3D-02, r^2= 8.4D-01 + MO Center= 6.6D-02, -4.2D-02, -1.2D-17, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.493831 1 O pz 9 0.309737 1 O pz - 16 0.254583 2 H s 6 -0.174319 1 O s - 18 -0.158785 3 H s - + 4 0.465484 1 O py 8 0.300167 1 O py + 16 -0.254583 2 H s 3 -0.199473 1 O px + 6 0.174319 1 O s 18 0.158785 3 H s + Vector 4 Occ=2.000000D+00 E=-5.478897D-01 - MO Center= -1.3D-02, 5.7D-16, -6.8D-02, r^2= 8.7D-01 + MO Center= -5.1D-02, 4.8D-02, 5.0D-17, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.495076 1 O px 7 0.377742 1 O px + 3 0.501301 1 O px 7 0.378016 1 O px 6 -0.265203 1 O s 18 0.202237 3 H s - 19 0.189215 3 H s 5 0.171450 1 O pz - + 19 0.189215 3 H s 4 0.152293 1 O py + Vector 5 Occ=2.000000D+00 E=-4.951894D-01 - MO Center= -1.4D-01, 3.3D-16, 9.3D-03, r^2= 6.0D-01 + MO Center= -1.0D-01, -8.8D-02, 2.5D-16, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.645019 1 O py 8 0.505774 1 O py - + 5 0.645019 1 O pz 9 0.505774 1 O pz + Vector 6 Occ=0.000000D+00 E= 1.659083D-01 - MO Center= 8.1D-01, 5.3D-17, -6.7D-02, r^2= 2.1D+00 + MO Center= 6.1D-01, 5.3D-01, 1.9D-18, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 -1.091606 3 H s 6 0.993771 1 O s - 17 -0.558485 2 H s 7 0.540100 1 O px - 3 0.306778 1 O px - + 17 -0.558485 2 H s 7 0.473620 1 O px + 8 0.266992 1 O py 3 0.251029 1 O px + 4 0.176411 1 O py + Vector 7 Occ=0.000000D+00 E= 2.772512D-01 - MO Center= 1.3D-01, 2.0D-18, 9.5D-01, r^2= 2.2D+00 + MO Center= 6.6D-01, -7.0D-01, 5.4D-18, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.630608 2 H s 6 -0.716190 1 O s - 9 -0.709454 1 O pz 19 -0.691865 3 H s - 5 -0.301547 1 O pz 7 0.226896 1 O px - + 8 0.707327 1 O py 19 -0.691865 3 H s + 4 0.318313 1 O py 7 -0.233444 1 O px + Vector 8 Occ=0.000000D+00 E= 9.342926D-01 - MO Center= 8.4D-01, 2.4D-17, -3.4D-01, r^2= 1.4D+00 + MO Center= 4.8D-01, 7.7D-01, -2.0D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 -1.163107 3 H s 18 1.124243 3 H s 6 0.561157 1 O s 16 -0.294181 2 H s - 3 -0.251539 1 O px 17 0.245453 2 H s - 2 -0.225050 1 O s 9 0.170801 1 O pz - 12 -0.162609 1 O dxz - + 11 0.266898 1 O dxy 17 0.245453 2 H s + 2 -0.225050 1 O s 3 -0.185928 1 O px + 7 0.177990 1 O px 4 -0.172036 1 O py + Vector 9 Occ=0.000000D+00 E= 1.100558D+00 - MO Center= -5.7D-03, -1.2D-16, 3.0D-01, r^2= 1.5D+00 + MO Center= 1.7D-01, -2.4D-01, -2.6D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.183368 1 O s 16 1.069018 2 H s 2 -0.705792 1 O s 17 -0.674249 2 H s - 9 -0.605466 1 O pz 19 -0.365792 3 H s - 13 -0.317837 1 O dyy 10 -0.264947 1 O dxx - 18 0.246932 3 H s - + 8 0.487731 1 O py 19 -0.365792 3 H s + 7 -0.358776 1 O px 15 -0.317837 1 O dzz + 18 0.246932 3 H s 11 -0.202449 1 O dxy + Vector 10 Occ=0.000000D+00 E= 1.144365D+00 - MO Center= -5.4D-01, -3.3D-16, -8.0D-02, r^2= 1.0D+00 + MO Center= -4.8D-01, -2.5D-01, -3.5D-15, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.559017 1 O s 2 -0.725497 1 O s - 3 0.618611 1 O px 7 -0.554186 1 O px - 5 0.483159 1 O pz 16 -0.453631 2 H s - 15 -0.373435 1 O dzz 10 -0.244643 1 O dxx - 13 -0.216732 1 O dyy 9 -0.198231 1 O pz - + 6 1.559017 1 O s 3 0.784460 1 O px + 2 -0.725497 1 O s 7 -0.564863 1 O px + 16 -0.453631 2 H s 13 -0.320916 1 O dyy + 10 -0.297162 1 O dxx 15 -0.216732 1 O dzz + 8 -0.165370 1 O py + Vector 11 Occ=0.000000D+00 E= 1.166354D+00 - MO Center= -1.4D-01, 5.4D-17, -1.8D-03, r^2= 1.1D+00 + MO Center= -1.2D-01, -8.4D-02, 3.8D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -1.038888 1 O py 4 0.959140 1 O py - + 9 -1.038888 1 O pz 5 0.959140 1 O pz + Vector 12 Occ=0.000000D+00 E= 1.363292D+00 - MO Center= -2.3D-01, -4.6D-17, 1.5D-01, r^2= 1.3D+00 + MO Center= -9.9D-02, -2.5D-01, -1.0D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.209792 1 O pz 17 -0.934120 2 H s - 5 -0.850915 1 O pz 7 -0.764181 1 O px - 6 0.586939 1 O s 3 0.537307 1 O px - 19 0.470133 3 H s 2 -0.238788 1 O s - 16 0.162423 2 H s - + 8 1.427916 1 O py 4 -1.004226 1 O py + 17 0.934120 2 H s 6 -0.586939 1 O s + 19 -0.470133 3 H s 2 0.238788 1 O s + 16 -0.162423 2 H s + Vector 13 Occ=0.000000D+00 E= 1.445903D+00 - MO Center= 2.6D-01, 3.1D-16, 2.9D-01, r^2= 1.2D+00 + MO Center= 3.8D-01, -8.7D-02, 1.6D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.028222 1 O s 2 -1.252264 1 O s - 7 0.917374 1 O px 17 -0.851144 2 H s - 9 0.780566 1 O pz 3 -0.517337 1 O px - 15 -0.511366 1 O dzz 10 -0.479434 1 O dxx - 18 -0.424700 3 H s 16 -0.333980 2 H s - + 7 1.200977 1 O px 17 -0.851144 2 H s + 13 -0.604042 1 O dyy 3 -0.593656 1 O px + 18 -0.424700 3 H s 10 -0.386758 1 O dxx + 16 -0.333980 2 H s 19 -0.331983 3 H s + Vector 14 Occ=0.000000D+00 E= 2.036116D+00 - MO Center= -1.8D-01, -8.3D-17, -3.2D-02, r^2= 6.2D-01 + MO Center= -1.6D-01, -8.0D-02, 2.5D-16, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.523837 1 O dxz 10 0.477432 1 O dxx - 13 -0.289383 1 O dyy 6 -0.158166 1 O s - + 10 0.988730 1 O dxx 13 -0.651333 1 O dyy + 15 -0.289383 1 O dzz 6 -0.158166 1 O s + Vector 15 Occ=0.000000D+00 E= 2.053760D+00 - MO Center= -1.5D-01, 6.6D-16, -1.6D-02, r^2= 6.1D-01 + MO Center= -1.3D-01, -7.3D-02, 7.6D-17, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.703210 1 O dyz 11 -0.312923 1 O dxy - + 14 1.561857 1 O dyz 12 -0.747962 1 O dxz + center of mass -------------- - x = -0.14837357 y = 0.00000000 z = 0.05529544 + x = -0.08753486 y = -0.13194701 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.598809073776 0.000000000000 1.279742099180 - 0.000000000000 8.053330723706 0.000000000000 - 1.279742099180 0.000000000000 4.454521649930 - + 5.111558128236 -0.802376780479 0.000000000000 + -0.802376780479 2.941772596418 0.000000000000 + 0.000000000000 0.000000000000 8.053330724653 + Mulliken analysis of the total density -------------------------------------- @@ -3479,27 +14409,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 8 8.81 2.00 0.91 2.80 0.97 2.08 0.06 2 H 1 0.56 0.47 0.09 3 H 1 0.62 0.37 0.25 - + 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 0.787341 0.000000 -0.449107 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.481951 0.000000 1.045689 - - 2 2 0 0 -3.795143 0.000000 4.197055 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 -0.664892 0.000000 -1.432520 - 2 0 2 0 -5.540762 0.000000 0.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 + + 1 1 0 0 0.920256 0.000000 0.251306 + 1 0 1 0 0.072881 0.000000 -1.109961 + 1 0 0 1 -0.000000 0.000000 0.000000 + + 2 2 0 0 -4.347879 0.000000 2.637037 + 2 1 1 0 0.095883 0.000000 0.714658 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -3.011969 0.000000 5.185106 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -3.564705 0.000000 3.625088 + 2 0 0 2 -5.540762 0.000000 0.000000 + - - Parallel integral file used 4 records with 0 large values + Parallel integral file used 1 records with 0 large values Line search: step= 1.00 grad=-4.7D-08 hess= 2.3D-08 energy= -75.969806 mode=accept @@ -3508,38 +14438,38 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Step 5 -------- - - - Geometry "geometry" -> "h2o_c1" - ------------------------------- - + + + Geometry "geometry" -> "h2o_cart" + --------------------------------- + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.14807779 0.00000000 -0.00386726 - 2 H 1.0000 -0.05163988 0.00000000 0.94188081 - 3 H 1.0000 0.99860515 0.00000000 -0.35758782 - + 1 O 8.0000 -0.12207054 -0.08390943 0.00000000 + 2 H 1.0000 0.51184639 -0.79235068 0.00000000 + 3 H 1.0000 0.59770337 0.87626010 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 8.2977378116 + Effective nuclear repulsion energy (a.u.) 8.2977378101 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.4491067386 0.0000000000 1.0456891280 - + 0.2513060269 -1.1099607590 0.0000000000 + NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -3548,8 +14478,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + input vectors = ./h2o_opt_dat.movecs + output vectors = ./h2o_opt_dat.movecs use symmetry = F symmetry adapt = F @@ -3565,12 +14495,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 The SCF is already converged - Total SCF energy = -75.969805706704 + Total SCF energy = -75.969805706648 NWChem Gradients Module ----------------------- - - + + wavefunction = RHF @@ -3580,55 +14510,55 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 O -0.279826 0.000000 -0.007308 -0.124920 0.000000 0.038538 - 2 H -0.097585 0.000000 1.779897 -0.000002 0.000000 -0.000001 - 3 H 1.887090 0.000000 -0.675743 0.124923 0.000000 -0.038537 - + 1 O -0.230680 -0.158566 0.000000 -0.078411 -0.104604 0.000000 + 2 H 0.967249 -1.497326 0.000000 -0.000002 -0.000000 -0.000000 + 3 H 1.129496 1.655891 0.000000 0.078413 0.104604 -0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.01 | + | CPU | 0.00 | 0.05 | ---------------------------------------- - | WALL | 0.00 | 0.02 | + | WALL | 0.00 | 0.05 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -75.96980571 -2.4D-08 0.00000 0.00000 0.00014 0.00025 3.7 +@ 5 -75.96980571 -2.4D-08 0.00000 0.00000 0.00014 0.00025 3.9 ok ok ok ok Internal coordinate gradient before constraints - Z-matrix (user) + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.95065 0.00000 - 2*Stretch OH2 3 1 1.20000 0.13073 - 3 Bend HOH 3 1 2 101.32125 0.00000 - + 1*Stretch r 1 3 1.20000 0.13073 + 2 Stretch 1 2 0.95065 -0.00000 + 3 Bend 2 1 3 101.32125 0.00000 + Internal coordinate gradient after constraints - Z-matrix (user) + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.95065 0.00000 - 2*Stretch OH2 3 1 1.20000 0.00000 - 3 Bend HOH 3 1 2 101.32125 0.00000 - + 1*Stretch r 1 3 1.20000 -0.00000 + 2 Stretch 1 2 0.95065 -0.00000 + 3 Bend 2 1 3 101.32125 0.00000 + ---------------------- Optimization converged @@ -3637,88 +14567,88 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -75.96980571 -2.4D-08 0.00000 0.00000 0.00014 0.00025 3.7 +@ 5 -75.96980571 -2.4D-08 0.00000 0.00000 0.00014 0.00025 3.9 ok ok ok ok Internal coordinate gradient before constraints - Z-matrix (user) + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.95065 0.00000 - 2*Stretch OH2 3 1 1.20000 0.13073 - 3 Bend HOH 3 1 2 101.32125 0.00000 - + 1*Stretch r 1 3 1.20000 0.13073 + 2 Stretch 1 2 0.95065 -0.00000 + 3 Bend 2 1 3 101.32125 0.00000 + Internal coordinate gradient after constraints - Z-matrix (user) + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.95065 0.00000 - 2*Stretch OH2 3 1 1.20000 0.00000 - 3 Bend HOH 3 1 2 101.32125 0.00000 - - - - Geometry "geometry" -> "h2o_c1" - ------------------------------- - + 1*Stretch r 1 3 1.20000 -0.00000 + 2 Stretch 1 2 0.95065 -0.00000 + 3 Bend 2 1 3 101.32125 0.00000 + + + + Geometry "geometry" -> "h2o_cart" + --------------------------------- + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.14807779 0.00000000 -0.00386726 - 2 H 1.0000 -0.05163988 0.00000000 0.94188081 - 3 H 1.0000 0.99860515 0.00000000 -0.35758782 - + 1 O 8.0000 -0.12207054 -0.08390943 0.00000000 + 2 H 1.0000 0.51184639 -0.79235068 0.00000000 + 3 H 1.0000 0.59770337 0.87626010 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 8.2977378116 + Effective nuclear repulsion energy (a.u.) 8.2977378101 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.4491067386 0.0000000000 1.0456891280 - - + 0.2513060269 -1.1099607590 0.0000000000 + + Final and change from initial internal coordinates -------------------------------------------------- + - - Z-matrix (user) + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.95065 -0.24935 - 2*Stretch OH2 3 1 1.20000 0.00000 - 3 Bend HOH 3 1 2 101.32125 -6.67875 - + 1*Stretch r 1 3 1.20000 0.00000 + 2 Stretch 1 2 0.95065 -0.24935 + 3 Bend 2 1 3 101.32125 -6.67875 + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -3732,8597 +14662,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Task times cpu: 0.9s wall: 2.6s - - + Task times cpu: 0.8s wall: 0.9s + + NWChem Input Module ------------------- - - - - - NWChem Geometry Optimization - ---------------------------- - - - 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) = 20 - 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 = user - - - ------------------- - Energy Minimization - ------------------- - - - Names of Z-matrix variables - 1 OH1 2 OH2 3 HOH - - Variables with the same non-blank name are constrained to be equal - - - Number of frozen variables = 1 - Frozen variables = 2 - - Using old Hessian from previous optimization - - -------- - Step 0 - -------- - - - Geometry "geometry" -> "h2o_c2v" - -------------------------------- - - 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 0.00000000 -0.14106846 - 2 H 1.0000 -0.97082039 0.00000000 0.56427384 - 3 H 1.0000 0.97082039 0.00000000 0.56427384 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 7.3282379250 - - 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 2 - - Symmetry unique atoms - - 1 2 - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1 10 - a2 1 - b1 5 - b2 3 - - - Forming initial guess at 3.7s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - - !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 a1 4 b1 5 b2 - 6 a1 7 b1 8 b1 9 a1 10 a1 - 11 b2 12 a1 13 b1 14 b1 15 b2 - - - Starting SCF solution at 3.7s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -75.6707262289 1.72D+00 7.93D-01 1.0 - 2 -75.8671019938 7.53D-01 3.47D-01 1.0 - 3 -75.9202165424 3.54D-01 1.87D-01 1.0 - 4 -75.9266427247 1.13D-01 4.84D-02 1.0 - 5 -75.9278856713 4.39D-03 2.42D-03 1.0 - 6 -75.9278877754 6.88D-06 2.87D-06 1.0 - - - Final RHF results - ------------------ - - Total SCF energy = -75.927887775362 - One-electron energy = -119.592301668832 - Two-electron energy = 36.336175968512 - Nuclear repulsion energy = 7.328237924958 - - Time for solution = 0.1s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - 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 a1 9 b1 10 a1 - 11 b2 12 b1 13 a1 14 a1 15 a2 - - Final eigenvalues - ----------------- - - 1 - 1 -20.6012 - 2 -1.2501 - 3 -0.5989 - 4 -0.5216 - 5 -0.4882 - 6 0.1453 - 7 0.2280 - 8 0.9418 - 9 0.9530 - 10 1.1327 - 11 1.1677 - 12 1.3621 - 13 1.4022 - 14 2.0765 - 15 2.0800 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.250097D+00 Symmetry=a1 - MO Center= -7.4D-18, 2.8D-34, -3.4D-02, r^2= 5.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.511378 1 O s 2 0.490734 1 O s - 1 -0.217990 1 O s - - Vector 3 Occ=2.000000D+00 E=-5.988840D-01 Symmetry=b1 - MO Center= 0.0D+00, 1.1D-33, 1.3D-01, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.470700 1 O px 7 0.335312 1 O px - 16 -0.206755 2 H s 18 0.206755 3 H s - 17 -0.171526 2 H s 19 0.171526 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.215880D-01 Symmetry=a1 - MO Center= 4.2D-17, 6.8D-34, -6.1D-02, r^2= 9.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.530124 1 O pz 9 0.405236 1 O pz - 6 -0.258527 1 O s - - Vector 5 Occ=2.000000D+00 E=-4.882239D-01 Symmetry=b2 - MO Center= -9.2D-68, -1.4D-34, -1.3D-01, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.649345 1 O py 8 0.501330 1 O py - - Vector 6 Occ=0.000000D+00 E= 1.452813D-01 Symmetry=a1 - MO Center= 1.1D-16, 3.6D-33, 5.6D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.922167 1 O s 17 -0.822330 2 H s - 19 -0.822330 3 H s 9 0.498957 1 O pz - 5 0.300246 1 O pz - - Vector 7 Occ=0.000000D+00 E= 2.280094D-01 Symmetry=b1 - MO Center= -3.3D-16, 3.1D-33, 5.4D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.973822 2 H s 19 -0.973822 3 H s - 7 0.721684 1 O px 3 0.392560 1 O px - - Vector 8 Occ=0.000000D+00 E= 9.418222D-01 Symmetry=a1 - MO Center= 1.9D-16, 3.5D-33, 6.0D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.818471 2 H s 18 0.818471 3 H s - 6 0.776887 1 O s 17 -0.770740 2 H s - 19 -0.770740 3 H s 2 -0.344766 1 O s - 5 -0.306889 1 O pz 13 -0.186019 1 O dyy - - Vector 9 Occ=0.000000D+00 E= 9.530187D-01 Symmetry=b1 - MO Center= -3.9D-16, 2.9D-33, 4.5D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.886074 2 H s 19 0.886074 3 H s - 16 0.835935 2 H s 18 -0.835935 3 H s - 12 -0.339140 1 O dxz 3 0.268009 1 O px - - Vector 10 Occ=0.000000D+00 E= 1.132665D+00 Symmetry=a1 - MO Center= -2.3D-17, -7.1D-35, -6.3D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.112032 1 O s 2 -1.063369 1 O s - 5 0.646814 1 O pz 9 -0.566727 1 O pz - 15 -0.380566 1 O dzz 10 -0.372380 1 O dxx - 13 -0.364923 1 O dyy 17 -0.259807 2 H s - 19 -0.259807 3 H s - - Vector 11 Occ=0.000000D+00 E= 1.167742D+00 Symmetry=b2 - MO Center= 1.3D-66, -3.4D-34, -1.4D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.041170 1 O py 4 0.956241 1 O py - - Vector 12 Occ=0.000000D+00 E= 1.362147D+00 Symmetry=b1 - MO Center= -4.9D-17, -4.2D-34, -2.7D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.420889 1 O px 3 -0.974140 1 O px - 17 0.428748 2 H s 19 -0.428748 3 H s - 12 -0.247934 1 O dxz 16 0.151422 2 H s - 18 -0.151422 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.402187D+00 Symmetry=a1 - MO Center= 5.6D-17, 3.9D-34, 3.8D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.478929 1 O s 2 -1.111258 1 O s - 9 1.111847 1 O pz 5 -0.689735 1 O pz - 10 -0.560196 1 O dxx 17 -0.430086 2 H s - 19 -0.430086 3 H s 15 -0.335463 1 O dzz - 16 -0.329648 2 H s 18 -0.329648 3 H s - - Vector 14 Occ=0.000000D+00 E= 2.076462D+00 Symmetry=a1 - MO Center= -9.2D-19, -2.3D-35, -1.8D-01, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.009239 1 O dzz 10 -0.555854 1 O dxx - 13 -0.409762 1 O dyy - - Vector 15 Occ=0.000000D+00 E= 2.079961D+00 Symmetry=a2 - MO Center= 2.1D-66, 4.7D-34, -1.4D-01, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.732051 1 O dxy - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = -0.11740896 - - moments of inertia (a.u.) - ------------------ - 3.180293791142 0.000000000000 0.000000000000 - 0.000000000000 9.964367778361 0.000000000000 - 0.000000000000 0.000000000000 6.784073987218 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.77 2.00 0.92 2.70 0.99 2.12 0.05 - 2 H 1 0.61 0.37 0.25 - 3 H 1 0.61 0.37 0.25 - - 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 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.892671 0.000000 0.000000 - - 2 2 0 0 -2.543318 0.000000 6.731401 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -5.718034 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -4.549772 0.000000 2.842612 - - - Parallel integral file used 4 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - - wavefunction = RHF - - Using symmetry - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 -0.266581 0.000000 0.000000 -0.135502 - 2 H -1.834585 0.000000 1.066323 -0.113167 0.000000 0.067751 - 3 H 1.834585 0.000000 1.066323 0.113167 0.000000 0.067751 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.01 | - ---------------------------------------- - | WALL | 0.00 | 0.01 | - ---------------------------------------- - -@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime -@ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -75.92788778 0.0D+00 0.13138 0.07628 0.00000 0.00000 4.2 - - - Internal coordinate gradient before constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 1.20000 0.13138 - 2*Stretch OH2 3 1 1.20000 0.13138 - 3 Bend HOH 3 1 2 108.00000 0.01405 - - Internal coordinate gradient after constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 1.20000 0.13138 - 2*Stretch OH2 3 1 1.20000 0.00000 - 3 Bend HOH 3 1 2 108.00000 0.01405 - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1 10 - a2 1 - b1 5 - b2 3 - - - Forming initial guess at 4.2s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - 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 a1 9 b1 10 a1 - 11 b2 12 b1 13 a1 14 a1 15 a2 - - - Starting SCF solution at 4.2s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -75.9547364677 1.39D-01 5.70D-02 1.1 - 2 -75.9560098006 1.03D-02 4.17D-03 1.1 - 3 -75.9560216259 3.59D-05 2.02D-05 1.2 - - - Final RHF results - ------------------ - - Total SCF energy = -75.956021625902 - One-electron energy = -120.273462260985 - Two-electron energy = 36.621505776218 - Nuclear repulsion energy = 7.695934858865 - - Time for solution = 0.1s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - 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 a1 - 11 b2 12 b1 13 a1 14 a1 15 a2 - - Final eigenvalues - ----------------- - - 1 - 1 -20.5972 - 2 -1.2693 - 3 -0.6130 - 4 -0.5434 - 5 -0.4923 - 6 0.1641 - 7 0.2429 - 8 0.9467 - 9 0.9898 - 10 1.1304 - 11 1.1656 - 12 1.3469 - 13 1.4424 - 14 2.0533 - 15 2.0735 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.269344D+00 Symmetry=a1 - MO Center= -3.7D-18, 2.8D-35, -2.6D-02, r^2= 5.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.500521 1 O s 2 0.486141 1 O s - 1 -0.215922 1 O s - - Vector 3 Occ=2.000000D+00 E=-6.130335D-01 Symmetry=b1 - MO Center= 0.0D+00, -4.5D-37, 1.1D-01, r^2= 9.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.482322 1 O px 7 0.333935 1 O px - 16 -0.210187 2 H s 18 0.210187 3 H s - 17 -0.162970 2 H s 19 0.162970 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.434344D-01 Symmetry=a1 - MO Center= -1.0D-17, 7.5D-52, -9.1D-02, r^2= 8.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.527760 1 O pz 9 0.396287 1 O pz - 6 -0.281780 1 O s 2 -0.156097 1 O s - 16 0.151998 2 H s 18 0.151998 3 H s - - Vector 5 Occ=2.000000D+00 E=-4.922529D-01 Symmetry=b2 - MO Center= 6.5D-69, -1.2D-35, -1.4D-01, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.647701 1 O py 8 0.503027 1 O py - - Vector 6 Occ=0.000000D+00 E= 1.640876D-01 Symmetry=a1 - MO Center= 0.0D+00, -9.0D-35, 6.2D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.015261 1 O s 17 -0.867920 2 H s - 19 -0.867920 3 H s 9 0.530036 1 O pz - 5 0.293095 1 O pz - - Vector 7 Occ=0.000000D+00 E= 2.428540D-01 Symmetry=b1 - MO Center= 0.0D+00, -2.7D-51, 5.7D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.054370 2 H s 19 -1.054370 3 H s - 7 0.729691 1 O px 3 0.381366 1 O px - - Vector 8 Occ=0.000000D+00 E= 9.466983D-01 Symmetry=b1 - MO Center= 1.1D-16, -1.1D-36, 4.0D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.857425 2 H s 19 0.857425 3 H s - 16 0.835906 2 H s 18 -0.835906 3 H s - 12 -0.344180 1 O dxz 3 0.207426 1 O px - - Vector 9 Occ=0.000000D+00 E= 9.898046D-01 Symmetry=a1 - MO Center= -4.2D-17, 2.9D-36, 5.9D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.896055 1 O s 16 0.810734 2 H s - 18 0.810734 3 H s 17 -0.743088 2 H s - 19 -0.743088 3 H s 2 -0.439471 1 O s - 5 -0.352173 1 O pz 13 -0.225410 1 O dyy - - Vector 10 Occ=0.000000D+00 E= 1.130381D+00 Symmetry=a1 - MO Center= -1.7D-17, 2.5D-36, -6.5D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.055363 1 O s 2 -1.031706 1 O s - 5 0.669163 1 O pz 9 -0.581149 1 O pz - 15 -0.374852 1 O dzz 10 -0.364597 1 O dxx - 13 -0.353188 1 O dyy 17 -0.230357 2 H s - 19 -0.230357 3 H s - - Vector 11 Occ=0.000000D+00 E= 1.165557D+00 Symmetry=b2 - MO Center= -3.6D-68, 1.8D-34, -1.5D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.040257 1 O py 4 0.957355 1 O py - - Vector 12 Occ=0.000000D+00 E= 1.346930D+00 Symmetry=b1 - MO Center= -9.7D-17, -6.2D-36, -2.4D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.436092 1 O px 3 -0.990956 1 O px - 17 0.540645 2 H s 19 -0.540645 3 H s - 12 -0.172481 1 O dxz - - Vector 13 Occ=0.000000D+00 E= 1.442419D+00 Symmetry=a1 - MO Center= 1.2D-16, -9.0D-35, 3.3D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.636172 1 O s 9 1.185864 1 O pz - 2 -1.138409 1 O s 5 -0.653273 1 O pz - 10 -0.581256 1 O dxx 17 -0.464271 2 H s - 19 -0.464271 3 H s 16 -0.392206 2 H s - 18 -0.392206 3 H s 15 -0.371744 1 O dzz - - Vector 14 Occ=0.000000D+00 E= 2.053315D+00 Symmetry=a1 - MO Center= -2.4D-18, -3.1D-35, -1.9D-01, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.989035 1 O dzz 10 -0.657804 1 O dxx - 13 -0.288503 1 O dyy - - Vector 15 Occ=0.000000D+00 E= 2.073472D+00 Symmetry=a2 - MO Center= 1.9D-70, 1.7D-34, -1.6D-01, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.732051 1 O dxy - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = -0.14054815 - - moments of inertia (a.u.) - ------------------ - 3.382451631969 0.000000000000 0.000000000000 - 0.000000000000 9.005526409769 0.000000000000 - 0.000000000000 0.000000000000 5.623074777799 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.79 2.00 0.92 2.73 0.99 2.10 0.06 - 2 H 1 0.61 0.39 0.22 - 3 H 1 0.61 0.39 0.22 - - 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 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.938390 0.000000 -0.194651 - - 2 2 0 0 -2.948689 0.000000 5.579416 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -5.644969 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -4.412333 0.000000 3.027093 - - - Parallel integral file used 4 records with 0 large values - - Line search: - step= 1.00 grad=-1.7D-02 hess=-1.1D-02 energy= -75.956022 mode=negative - new step= 2.00 predicted energy= -76.006561 - - -------- - Step 1 - -------- - - - Geometry "geometry" -> "h2o_c2v" - -------------------------------- - - 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 0.00000000 -0.16530541 - 2 H 1.0000 -0.79791082 0.00000000 0.57639232 - 3 H 1.0000 0.79791082 0.00000000 0.57639232 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 8.1036689941 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.3206083858 - - Symmetry information - -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 2 - - Symmetry unique atoms - - 1 2 - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1 10 - a2 1 - b1 5 - b2 3 - - - Forming initial guess at 4.5s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - 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 a1 - 11 b2 12 b1 13 a1 14 a1 15 a2 - - - Starting SCF solution at 4.5s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -75.9761167489 1.54D-01 6.12D-02 1.2 - 2 -75.9776222583 1.09D-02 4.54D-03 1.2 - 3 -75.9776353897 4.32D-05 2.36D-05 1.2 - - - Final RHF results - ------------------ - - Total SCF energy = -75.977635389651 - One-electron energy = -121.017024686657 - Two-electron energy = 36.935720302945 - Nuclear repulsion energy = 8.103668994060 - - Time for solution = 0.1s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - 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 a1 - 11 b2 12 b1 13 a1 14 a1 15 a2 - - Final eigenvalues - ----------------- - - 1 - 1 -20.5916 - 2 -1.2922 - 3 -0.6257 - 4 -0.5668 - 5 -0.4964 - 6 0.1788 - 7 0.2590 - 8 0.9408 - 9 1.0487 - 10 1.1289 - 11 1.1638 - 12 1.3412 - 13 1.4787 - 14 2.0294 - 15 2.0675 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.292201D+00 Symmetry=a1 - MO Center= -3.3D-18, 2.8D-35, -8.3D-03, r^2= 5.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.485430 1 O s 2 0.481170 1 O s - 1 -0.213434 1 O s - - Vector 3 Occ=2.000000D+00 E=-6.257395D-01 Symmetry=b1 - MO Center= 0.0D+00, -9.4D-37, 1.0D-01, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.494639 1 O px 7 0.332736 1 O px - 16 -0.212807 2 H s 18 0.212807 3 H s - 17 -0.156371 2 H s 19 0.156371 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.668207D-01 Symmetry=a1 - MO Center= 0.0D+00, 3.9D-37, -1.2D-01, r^2= 8.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.525452 1 O pz 9 0.385493 1 O pz - 6 -0.307990 1 O s 2 -0.168822 1 O s - 16 0.155823 2 H s 18 0.155823 3 H s - - Vector 5 Occ=2.000000D+00 E=-4.963850D-01 Symmetry=b2 - MO Center= -1.0D-68, -1.1D-35, -1.5D-01, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.646019 1 O py 8 0.504731 1 O py - - Vector 6 Occ=0.000000D+00 E= 1.788133D-01 Symmetry=a1 - MO Center= 0.0D+00, -7.4D-36, 6.8D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.107724 1 O s 17 -0.908754 2 H s - 19 -0.908754 3 H s 9 0.556643 1 O pz - 5 0.283299 1 O pz - - Vector 7 Occ=0.000000D+00 E= 2.589840D-01 Symmetry=b1 - MO Center= 1.1D-16, 6.1D-37, 6.0D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.155962 2 H s 19 -1.155962 3 H s - 7 0.738369 1 O px 3 0.368881 1 O px - - Vector 8 Occ=0.000000D+00 E= 9.408441D-01 Symmetry=b1 - MO Center= 2.2D-16, -3.2D-36, 3.4D-01, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.832410 2 H s 18 -0.832410 3 H s - 17 -0.819127 2 H s 19 0.819127 3 H s - 12 -0.335261 1 O dxz 7 0.204762 1 O px - - Vector 9 Occ=0.000000D+00 E= 1.048712D+00 Symmetry=a1 - MO Center= -3.5D-17, 3.0D-36, 5.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.141048 1 O s 16 0.794931 2 H s - 18 0.794931 3 H s 17 -0.729390 2 H s - 19 -0.729390 3 H s 2 -0.596091 1 O s - 5 -0.371476 1 O pz 13 -0.287950 1 O dyy - - Vector 10 Occ=0.000000D+00 E= 1.128881D+00 Symmetry=a1 - MO Center= -3.7D-17, 3.7D-36, -6.6D-01, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.936238 1 O s 2 -0.967969 1 O s - 5 0.710898 1 O pz 9 -0.603980 1 O pz - 15 -0.364550 1 O dzz 10 -0.353957 1 O dxx - 13 -0.326133 1 O dyy 17 -0.166674 2 H s - 19 -0.166674 3 H s - - Vector 11 Occ=0.000000D+00 E= 1.163824D+00 Symmetry=b2 - MO Center= -3.6D-68, 9.7D-35, -1.6D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.039325 1 O py 4 0.958490 1 O py - - Vector 12 Occ=0.000000D+00 E= 1.341233D+00 Symmetry=b1 - MO Center= 6.9D-17, 3.2D-50, -2.0D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.440490 1 O px 3 -1.003803 1 O px - 17 0.660124 2 H s 19 -0.660124 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.478684D+00 Symmetry=a1 - MO Center= -2.8D-16, -1.0D-34, 2.8D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.779590 1 O s 9 1.267620 1 O pz - 2 -1.150126 1 O s 5 -0.605490 1 O pz - 10 -0.579403 1 O dxx 17 -0.494874 2 H s - 19 -0.494874 3 H s 16 -0.459810 2 H s - 18 -0.459810 3 H s 15 -0.424860 1 O dzz - - Vector 14 Occ=0.000000D+00 E= 2.029400D+00 Symmetry=a1 - MO Center= -1.3D-18, -1.8D-35, -2.0D-01, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.942278 1 O dzz 10 -0.764677 1 O dxx - - Vector 15 Occ=0.000000D+00 E= 2.067474D+00 Symmetry=a2 - MO Center= -1.4D-68, 1.5D-34, -1.7D-01, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.732051 1 O dxy - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = -0.15552140 - - moments of inertia (a.u.) - ------------------ - 3.516586294322 0.000000000000 0.000000000000 - 0.000000000000 8.099287099627 0.000000000000 - 0.000000000000 0.000000000000 4.582700805305 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.81 2.00 0.92 2.76 0.98 2.09 0.06 - 2 H 1 0.60 0.41 0.19 - 3 H 1 0.60 0.41 0.19 - - 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 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.976657 0.000000 -0.320608 - - 2 2 0 0 -3.313710 0.000000 4.547120 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -5.569597 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -4.276929 0.000000 3.153476 - - - Parallel integral file used 4 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - - wavefunction = RHF - - Using symmetry - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 -0.312382 0.000000 0.000000 -0.149933 - 2 H -1.507833 0.000000 1.089224 -0.063622 0.000000 0.074967 - 3 H 1.507833 0.000000 1.089224 0.063622 0.000000 0.074967 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.01 | - ---------------------------------------- - | WALL | 0.00 | 0.01 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -75.97763539 -5.0D-02 0.09764 0.05684 0.15534 0.32715 4.7 - - - Internal coordinate gradient before constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 1.08939 0.09764 - 2*Stretch OH2 3 1 1.08939 0.09764 - 3 Bend HOH 3 1 2 94.18203 -0.01263 - - Internal coordinate gradient after constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 1.08939 0.09764 - 2*Stretch OH2 3 1 1.08939 0.00000 - 3 Bend HOH 3 1 2 94.18203 -0.01263 - - Restricting large step in mode 2 eval= 2.3D-01 step=-4.3D-01 new=-3.0D-01 - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1 10 - a2 1 - b1 5 - b2 3 - - - Forming initial guess at 4.8s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - 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 a1 - 11 b2 12 b1 13 a1 14 a1 15 a2 - - - Starting SCF solution at 4.8s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -75.9970627829 2.27D-01 9.97D-02 1.3 - 2 -76.0008207077 1.83D-02 1.08D-02 1.3 - 3 -76.0008676005 9.08D-05 4.30D-05 1.3 - - - Final RHF results - ------------------ - - Total SCF energy = -76.000867600464 - One-electron energy = -122.235440481611 - Two-electron energy = 37.470611672587 - Nuclear repulsion energy = 8.763961208561 - - Time for solution = 0.1s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - 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 a1 - 11 b2 12 b1 13 a1 14 a1 15 a2 - - Final eigenvalues - ----------------- - - 1 - 1 -20.5764 - 2 -1.3266 - 3 -0.6604 - 4 -0.5843 - 5 -0.4995 - 6 0.1974 - 7 0.2871 - 8 0.9627 - 9 1.1209 - 10 1.1490 - 11 1.1645 - 12 1.3564 - 13 1.4802 - 14 2.0074 - 15 2.0530 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.326577D+00 Symmetry=a1 - MO Center= -3.8D-18, 2.8D-35, 5.2D-02, r^2= 5.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.475689 1 O s 6 0.456359 1 O s - 1 -0.210093 1 O s - - Vector 3 Occ=2.000000D+00 E=-6.604064D-01 Symmetry=b1 - MO Center= 1.4D-17, -5.6D-37, 1.1D-01, r^2= 8.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.506212 1 O px 7 0.323174 1 O px - 16 -0.220599 2 H s 18 0.220599 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.842903D-01 Symmetry=a1 - MO Center= -3.5D-18, 6.6D-37, -1.4D-01, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.535183 1 O pz 9 0.383274 1 O pz - 6 -0.334505 1 O s 2 -0.176855 1 O s - 16 0.153183 2 H s 18 0.153183 3 H s - - Vector 5 Occ=2.000000D+00 E=-4.994719D-01 Symmetry=b2 - MO Center= -3.0D-68, -9.4D-36, -1.1D-01, r^2= 6.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.642612 1 O py 8 0.508242 1 O py - - Vector 6 Occ=0.000000D+00 E= 1.974402D-01 Symmetry=a1 - MO Center= 0.0D+00, -9.6D-36, 7.4D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.273523 1 O s 17 -0.979574 2 H s - 19 -0.979574 3 H s 9 0.555811 1 O pz - 5 0.252147 1 O pz - - Vector 7 Occ=0.000000D+00 E= 2.871246D-01 Symmetry=b1 - MO Center= 1.1D-16, -3.0D-38, 6.5D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.318278 2 H s 19 -1.318278 3 H s - 7 0.779669 1 O px 3 0.347962 1 O px - - Vector 8 Occ=0.000000D+00 E= 9.626701D-01 Symmetry=b1 - MO Center= -1.7D-16, -5.3D-36, 2.2D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.830149 2 H s 18 -0.830149 3 H s - 17 -0.671127 2 H s 19 0.671127 3 H s - 7 0.431733 1 O px 12 -0.324348 1 O dxz - - Vector 9 Occ=0.000000D+00 E= 1.120900D+00 Symmetry=a1 - MO Center= -5.2D-17, -1.4D-37, -5.4D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.058261 1 O s 2 -1.087685 1 O s - 17 -0.606256 2 H s 19 -0.606256 3 H s - 16 0.569458 2 H s 18 0.569458 3 H s - 9 -0.447488 1 O pz 13 -0.444061 1 O dyy - 15 -0.325670 1 O dzz 10 -0.259533 1 O dxx - - Vector 10 Occ=0.000000D+00 E= 1.149035D+00 Symmetry=a1 - MO Center= -1.9D-16, 1.1D-35, -5.3D-02, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.836775 1 O pz 16 -0.560692 2 H s - 18 -0.560692 3 H s 9 -0.522176 1 O pz - 6 0.502851 1 O s 17 0.355791 2 H s - 19 0.355791 3 H s 10 -0.205874 1 O dxx - 2 -0.192323 1 O s 15 -0.162447 1 O dzz - - Vector 11 Occ=0.000000D+00 E= 1.164488D+00 Symmetry=b2 - MO Center= -3.6D-68, 9.4D-35, -1.3D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.037541 1 O py 4 0.960766 1 O py - - Vector 12 Occ=0.000000D+00 E= 1.356355D+00 Symmetry=b1 - MO Center= -1.0D-16, -5.4D-36, -9.9D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.472815 1 O px 3 -1.020441 1 O px - 17 0.826689 2 H s 19 -0.826689 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.480208D+00 Symmetry=a1 - MO Center= 4.0D-16, -1.0D-34, 3.1D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.138543 1 O s 9 1.305168 1 O pz - 2 -1.233444 1 O s 10 -0.603304 1 O dxx - 17 -0.603888 2 H s 19 -0.603888 3 H s - 5 -0.524356 1 O pz 16 -0.482400 2 H s - 18 -0.482400 3 H s 15 -0.443641 1 O dzz - - Vector 14 Occ=0.000000D+00 E= 2.007389D+00 Symmetry=a1 - MO Center= 1.3D-18, -1.8D-35, -1.7D-01, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.939090 1 O dzz 10 -0.769766 1 O dxx - - Vector 15 Occ=0.000000D+00 E= 2.053037D+00 Symmetry=a2 - MO Center= -2.8D-68, 1.5D-34, -1.3D-01, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.732051 1 O dxy - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = -0.10185199 - - moments of inertia (a.u.) - ------------------ - 3.047880423532 0.000000000000 0.000000000000 - 0.000000000000 6.923084957126 0.000000000000 - 0.000000000000 0.000000000000 3.875204533594 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.84 2.00 0.91 2.83 0.95 2.07 0.08 - 2 H 1 0.58 0.44 0.14 - 3 H 1 0.58 0.44 0.14 - - 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 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.963243 0.000000 0.130868 - - 2 2 0 0 -3.414071 0.000000 3.845116 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -5.451050 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -4.188414 0.000000 2.725970 - - - Parallel integral file used 4 records with 0 large values - - Line search: - step= 1.00 grad=-1.5D-02 hess=-8.4D-03 energy= -76.000868 mode=negative - new step= 2.00 predicted energy= -76.040951 - - -------- - Step 2 - -------- - - - Geometry "geometry" -> "h2o_c2v" - -------------------------------- - - 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 0.00000000 -0.09653923 - 2 H 1.0000 -0.67022673 0.00000000 0.54200923 - 3 H 1.0000 0.67022673 0.00000000 0.54200923 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 9.5410426128 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.5890363169 - - Symmetry information - -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 2 - - Symmetry unique atoms - - 1 2 - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1 10 - a2 1 - b1 5 - b2 3 - - - Forming initial guess at 5.1s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - 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 a1 - 11 b2 12 b1 13 a1 14 a1 15 a2 - - - Starting SCF solution at 5.1s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -75.9993043110 2.66D-01 1.26D-01 1.4 - 2 -76.0034050529 1.11D-01 6.45D-02 1.4 - 3 -76.0040385847 4.67D-03 2.02D-03 1.4 - 4 -76.0040409591 1.57D-05 8.69D-06 1.4 - - - Final RHF results - ------------------ - - Total SCF energy = -76.004040959128 - One-electron energy = -123.618324472354 - Two-electron energy = 38.073240900428 - Nuclear repulsion energy = 9.541042612798 - - Time for solution = 0.1s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - 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 - - Final eigenvalues - ----------------- - - 1 - 1 -20.5598 - 2 -1.3706 - 3 -0.6992 - 4 -0.6018 - 5 -0.5045 - 6 0.2131 - 7 0.3122 - 8 0.9917 - 9 1.1304 - 10 1.1648 - 11 1.2538 - 12 1.3848 - 13 1.4802 - 14 1.9823 - 15 2.0367 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.370551D+00 Symmetry=a1 - MO Center= -1.5D-17, 2.7D-35, 1.1D-01, r^2= 4.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.471825 1 O s 6 0.416889 1 O s - 1 -0.207059 1 O s - - Vector 3 Occ=2.000000D+00 E=-6.991749D-01 Symmetry=b1 - MO Center= -6.9D-18, -1.6D-37, 1.3D-01, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.519799 1 O px 7 0.310779 1 O px - 16 -0.228528 2 H s 18 0.228528 3 H s - - Vector 4 Occ=2.000000D+00 E=-6.018093D-01 Symmetry=a1 - MO Center= -1.1D-17, 8.9D-37, -1.6D-01, r^2= 6.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.544498 1 O pz 9 0.378713 1 O pz - 6 -0.358767 1 O s 2 -0.184646 1 O s - - Vector 5 Occ=2.000000D+00 E=-5.045438D-01 Symmetry=b2 - MO Center= -5.1D-68, -8.0D-36, -7.4D-02, r^2= 6.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.640357 1 O py 8 0.510449 1 O py - - Vector 6 Occ=0.000000D+00 E= 2.130928D-01 Symmetry=a1 - MO Center= 0.0D+00, -1.0D-35, 7.9D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.449015 1 O s 17 -1.050484 2 H s - 19 -1.050484 3 H s 9 0.546267 1 O pz - 5 0.219140 1 O pz - - Vector 7 Occ=0.000000D+00 E= 3.122455D-01 Symmetry=b1 - MO Center= -4.4D-16, 4.4D-37, 7.0D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.508669 2 H s 19 -1.508669 3 H s - 7 0.818883 1 O px 3 0.323686 1 O px - - Vector 8 Occ=0.000000D+00 E= 9.916516D-01 Symmetry=b1 - MO Center= 1.4D-17, 6.7D-52, 8.7D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.824854 2 H s 18 -0.824854 3 H s - 7 0.711682 1 O px 17 -0.447127 2 H s - 19 0.447127 3 H s 12 -0.301930 1 O dxz - - Vector 9 Occ=0.000000D+00 E= 1.130375D+00 Symmetry=a1 - MO Center= -5.2D-17, 5.1D-36, -5.5D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.784215 1 O s 2 -0.943557 1 O s - 9 -0.773865 1 O pz 5 0.648173 1 O pz - 13 -0.355511 1 O dyy 15 -0.340894 1 O dzz - 10 -0.302750 1 O dxx 17 -0.283137 2 H s - 19 -0.283137 3 H s 16 0.240535 2 H s - - Vector 10 Occ=0.000000D+00 E= 1.164779D+00 Symmetry=b2 - MO Center= -2.6D-68, 9.0D-35, -9.3D-02, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.036433 1 O py 4 0.962230 1 O py - - Vector 11 Occ=0.000000D+00 E= 1.253836D+00 Symmetry=a1 - MO Center= -3.8D-17, 8.1D-36, 4.4D-01, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.877948 1 O s 16 0.747653 2 H s - 18 0.747653 3 H s 5 -0.667262 1 O pz - 17 -0.614371 2 H s 19 -0.614371 3 H s - 2 -0.564839 1 O s 13 -0.312885 1 O dyy - 9 0.250228 1 O pz - - Vector 12 Occ=0.000000D+00 E= 1.384766D+00 Symmetry=b1 - MO Center= -2.1D-16, 4.3D-50, 1.7D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.472998 1 O px 3 -1.035617 1 O px - 17 1.003692 2 H s 19 -1.003692 3 H s - 16 -0.163093 2 H s 18 0.163093 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.480249D+00 Symmetry=a1 - MO Center= 2.2D-16, -9.9D-35, 3.3D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.505856 1 O s 9 1.321796 1 O pz - 2 -1.297840 1 O s 17 -0.710105 2 H s - 19 -0.710105 3 H s 10 -0.618011 1 O dxx - 16 -0.527266 2 H s 18 -0.527266 3 H s - 15 -0.454001 1 O dzz 5 -0.404275 1 O pz - - Vector 14 Occ=0.000000D+00 E= 1.982342D+00 Symmetry=a1 - MO Center= -3.5D-18, -1.7D-35, -1.4D-01, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.935018 1 O dzz 10 -0.775652 1 O dxx - - Vector 15 Occ=0.000000D+00 E= 2.036695D+00 Symmetry=a2 - MO Center= -4.9D-68, 1.3D-34, -9.7D-02, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.732051 1 O dxy - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = -0.04738704 - - moments of inertia (a.u.) - ------------------ - 2.606484202228 0.000000000000 0.000000000000 - 0.000000000000 5.839860698392 0.000000000000 - 0.000000000000 0.000000000000 3.233376496164 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.85 2.00 0.91 2.91 0.91 2.03 0.09 - 2 H 1 0.58 0.48 0.10 - 3 H 1 0.58 0.48 0.10 - - 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 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.940191 0.000000 0.589036 - - 2 2 0 0 -3.501719 0.000000 3.208272 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -5.325982 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -4.092922 0.000000 2.364425 - - - Parallel integral file used 4 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - - wavefunction = RHF - - Using symmetry - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 -0.182433 0.000000 0.000000 0.005875 - 2 H -1.266545 0.000000 1.024249 0.044407 0.000000 -0.002937 - 3 H 1.266545 0.000000 1.024249 -0.044407 0.000000 -0.002937 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.01 | - ---------------------------------------- - | WALL | 0.00 | 0.01 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -76.00404096 -2.6D-02 0.03418 0.02493 0.12551 0.24129 5.4 - - - Internal coordinate gradient before constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.92571 -0.03418 - 2*Stretch OH2 3 1 0.92571 -0.03418 - 3 Bend HOH 3 1 2 92.77309 -0.02639 - - Internal coordinate gradient after constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.92571 -0.03418 - 2*Stretch OH2 3 1 0.92571 0.00000 - 3 Bend HOH 3 1 2 92.77309 -0.02639 - - Restricting large step in mode 1 eval= 7.2D-02 step= 3.2D-01 new= 3.0D-01 - Restricting overall step due to large component. alpha= 0.98 - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1 10 - a2 1 - b1 5 - b2 3 - - - Forming initial guess at 5.4s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - 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 - - - Starting SCF solution at 5.4s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -76.0091842450 1.32D-01 5.65D-02 1.5 - 2 -76.0102029797 5.66D-03 2.61D-03 1.5 - 3 -76.0102049892 1.12D-05 4.56D-06 1.6 - - - Final RHF results - ------------------ - - Total SCF energy = -76.010204989241 - One-electron energy = -123.344571250051 - Two-electron energy = 37.969895643916 - Nuclear repulsion energy = 9.364470616894 - - Time for solution = 0.1s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - 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 - - Final eigenvalues - ----------------- - - 1 - 1 -20.5585 - 2 -1.3531 - 3 -0.7110 - 4 -0.5796 - 5 -0.5002 - 6 0.2137 - 7 0.3085 - 8 1.0181 - 9 1.1350 - 10 1.1670 - 11 1.2021 - 12 1.3847 - 13 1.4449 - 14 2.0081 - 15 2.0319 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.353069D+00 Symmetry=a1 - MO Center= -2.3D-17, 2.7D-35, 1.2D-01, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.474835 1 O s 6 0.430225 1 O s - 1 -0.208897 1 O s - - Vector 3 Occ=2.000000D+00 E=-7.110044D-01 Symmetry=b1 - MO Center= 2.1D-17, 1.1D-36, 1.5D-01, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.511869 1 O px 7 0.305331 1 O px - 16 -0.231604 2 H s 18 0.231604 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.796433D-01 Symmetry=a1 - MO Center= -9.5D-18, 2.1D-50, -1.3D-01, r^2= 6.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.554227 1 O pz 9 0.397643 1 O pz - 6 -0.334677 1 O s 2 -0.169606 1 O s - - Vector 5 Occ=2.000000D+00 E=-5.001537D-01 Symmetry=b2 - MO Center= -3.7D-68, -8.4D-36, -4.5D-02, r^2= 6.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.639610 1 O py 8 0.511408 1 O py - - Vector 6 Occ=0.000000D+00 E= 2.136642D-01 Symmetry=a1 - MO Center= 1.1D-16, -1.0D-35, 7.3D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.445321 1 O s 17 -1.053199 2 H s - 19 -1.053199 3 H s 9 0.515951 1 O pz - 5 0.213808 1 O pz - - Vector 7 Occ=0.000000D+00 E= 3.084523D-01 Symmetry=b1 - MO Center= -3.3D-16, 3.9D-37, 6.9D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.437622 2 H s 19 -1.437622 3 H s - 7 0.834712 1 O px 3 0.325203 1 O px - - Vector 8 Occ=0.000000D+00 E= 1.018126D+00 Symmetry=b1 - MO Center= 2.8D-17, 6.7D-52, 8.2D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.834461 2 H s 18 -0.834461 3 H s - 7 0.716818 1 O px 17 -0.423614 2 H s - 19 0.423614 3 H s 12 -0.330227 1 O dxz - - Vector 9 Occ=0.000000D+00 E= 1.135035D+00 Symmetry=a1 - MO Center= -3.8D-17, 7.3D-38, -4.0D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.706921 1 O s 2 -0.926519 1 O s - 9 -0.786405 1 O pz 5 0.594546 1 O pz - 13 -0.365536 1 O dyy 16 0.360023 2 H s - 18 0.360023 3 H s 17 -0.354990 2 H s - 19 -0.354990 3 H s 15 -0.331311 1 O dzz - - Vector 10 Occ=0.000000D+00 E= 1.167007D+00 Symmetry=b2 - MO Center= -2.7D-68, 9.4D-35, -6.2D-02, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.036053 1 O py 4 0.962740 1 O py - - Vector 11 Occ=0.000000D+00 E= 1.202113D+00 Symmetry=a1 - MO Center= 6.9D-17, 1.5D-35, 3.4D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.772098 2 H s 18 0.772098 3 H s - 5 -0.657013 1 O pz 17 -0.481574 2 H s - 19 -0.481574 3 H s 2 -0.216674 1 O s - 9 0.198999 1 O pz 13 -0.189207 1 O dyy - 10 0.169012 1 O dxx - - Vector 12 Occ=0.000000D+00 E= 1.384746D+00 Symmetry=b1 - MO Center= 1.4D-17, 0.0D+00, 1.9D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.518851 1 O px 3 -1.039649 1 O px - 17 0.953928 2 H s 19 -0.953928 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.444857D+00 Symmetry=a1 - MO Center= 6.2D-16, -8.0D-35, 4.3D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.622973 1 O s 2 -1.411563 1 O s - 9 1.210754 1 O pz 17 -0.788931 2 H s - 19 -0.788931 3 H s 10 -0.648218 1 O dxx - 5 -0.480217 1 O pz 15 -0.409405 1 O dzz - 16 -0.366410 2 H s 18 -0.366410 3 H s - - Vector 14 Occ=0.000000D+00 E= 2.008056D+00 Symmetry=a1 - MO Center= -4.3D-18, -3.7D-35, -1.1D-01, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.999929 1 O dzz 10 -0.622168 1 O dxx - 13 -0.318474 1 O dyy 6 -0.227210 1 O s - - Vector 15 Occ=0.000000D+00 E= 2.031950D+00 Symmetry=a2 - MO Center= -4.2D-68, 1.5D-34, -6.6D-02, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.732051 1 O dxy - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00064231 - - moments of inertia (a.u.) - ------------------ - 2.245877317983 0.000000000000 0.000000000000 - 0.000000000000 6.084389005140 0.000000000000 - 0.000000000000 0.000000000000 3.838511687156 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.86 2.00 0.91 2.91 0.91 2.05 0.08 - 2 H 1 0.57 0.47 0.10 - 3 H 1 0.57 0.47 0.10 - - 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 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.887387 0.000000 0.993067 - - 2 2 0 0 -3.184082 0.000000 3.808709 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -5.347056 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -4.211367 0.000000 2.106029 - - - Parallel integral file used 4 records with 0 large values - - Line search: - step= 0.98 grad=-9.1D-03 hess= 2.8D-03 energy= -76.010205 mode=downhill - new step= 1.60 predicted energy= -76.011306 - - -------- - Step 3 - -------- - - - Geometry "geometry" -> "h2o_c2v" - -------------------------------- - - 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 0.00000000 -0.04457889 - 2 H 1.0000 -0.76693501 0.00000000 0.51602906 - 3 H 1.0000 0.76693501 0.00000000 0.51602906 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 9.2575990456 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 1.2763719493 - - Symmetry information - -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 2 - - Symmetry unique atoms - - 1 2 - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1 10 - a2 1 - b1 5 - b2 3 - - - Forming initial guess at 5.7s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - 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 - - - Starting SCF solution at 5.7s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -76.0102115872 8.11D-02 3.53D-02 1.6 - 2 -76.0105839610 4.06D-03 2.18D-03 1.6 - 3 -76.0105851235 9.12D-06 3.32D-06 1.6 - - - Final RHF results - ------------------ - - Total SCF energy = -76.010585123468 - One-electron energy = -123.177111004406 - Two-electron energy = 37.908926835319 - Nuclear repulsion energy = 9.257599045619 - - Time for solution = 0.1s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - 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 a1 - 11 b2 12 b1 13 a1 14 a1 15 a2 - - Final eigenvalues - ----------------- - - 1 - 1 -20.5571 - 2 -1.3428 - 3 -0.7167 - 4 -0.5658 - 5 -0.4971 - 6 0.2127 - 7 0.3063 - 8 1.0412 - 9 1.1291 - 10 1.1686 - 11 1.1687 - 12 1.3861 - 13 1.4237 - 14 2.0278 - 15 2.0295 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.342833D+00 Symmetry=a1 - MO Center= -1.8D-17, 2.7D-35, 1.2D-01, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.476201 1 O s 6 0.437569 1 O s - 1 -0.209847 1 O s - - Vector 3 Occ=2.000000D+00 E=-7.167354D-01 Symmetry=b1 - MO Center= 6.9D-18, 1.9D-36, 1.7D-01, r^2= 7.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.507485 1 O px 7 0.302857 1 O px - 16 -0.233042 2 H s 18 0.233042 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.658146D-01 Symmetry=a1 - MO Center= 3.5D-18, -2.3D-37, -1.1D-01, r^2= 6.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.560019 1 O pz 9 0.409090 1 O pz - 6 -0.320261 1 O s 2 -0.160164 1 O s - - Vector 5 Occ=2.000000D+00 E=-4.971112D-01 Symmetry=b2 - MO Center= -2.8D-68, -8.5D-36, -2.5D-02, r^2= 6.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.639013 1 O py 8 0.512139 1 O py - - Vector 6 Occ=0.000000D+00 E= 2.127278D-01 Symmetry=a1 - MO Center= 0.0D+00, -9.8D-36, 6.9D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.439232 1 O s 17 -1.051268 2 H s - 19 -1.051268 3 H s 9 0.493805 1 O pz - 5 0.210057 1 O pz - - Vector 7 Occ=0.000000D+00 E= 3.063204D-01 Symmetry=b1 - MO Center= 2.2D-16, 5.3D-51, 6.8D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.403109 2 H s 19 -1.403109 3 H s - 7 0.845080 1 O px 3 0.325402 1 O px - - Vector 8 Occ=0.000000D+00 E= 1.041236D+00 Symmetry=b1 - MO Center= 8.3D-17, -1.3D-51, 8.5D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.842579 2 H s 18 -0.842579 3 H s - 7 0.707657 1 O px 17 -0.415708 2 H s - 19 0.415708 3 H s 12 -0.353566 1 O dxz - - Vector 9 Occ=0.000000D+00 E= 1.129130D+00 Symmetry=a1 - MO Center= 1.7D-18, 4.6D-38, 3.1D-02, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.385350 1 O s 2 -0.830035 1 O s - 9 -0.696725 1 O pz 16 0.651157 2 H s - 18 0.651157 3 H s 17 -0.491730 2 H s - 19 -0.491730 3 H s 13 -0.368588 1 O dyy - 5 0.334901 1 O pz 15 -0.291067 1 O dzz - - Vector 10 Occ=0.000000D+00 E= 1.168576D+00 Symmetry=a1 - MO Center= 8.3D-17, 2.1D-35, -6.1D-02, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.797725 1 O pz 6 0.795800 1 O s - 16 -0.579055 2 H s 18 -0.579055 3 H s - 9 -0.446509 1 O pz 10 -0.295326 1 O dxx - 2 -0.265063 1 O s 17 0.257657 2 H s - 19 0.257657 3 H s - - Vector 11 Occ=0.000000D+00 E= 1.168669D+00 Symmetry=b2 - MO Center= -2.4D-68, 9.2D-35, -4.1D-02, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.035749 1 O py 4 0.963142 1 O py - - Vector 12 Occ=0.000000D+00 E= 1.386078D+00 Symmetry=b1 - MO Center= -4.0D-16, 1.9D-36, 1.6D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.555043 1 O px 3 -1.040738 1 O px - 17 0.926631 2 H s 19 -0.926631 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.423686D+00 Symmetry=a1 - MO Center= -3.7D-16, -7.4D-35, 4.7D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.647500 1 O s 2 -1.460967 1 O s - 9 1.125607 1 O pz 17 -0.826200 2 H s - 19 -0.826200 3 H s 10 -0.639055 1 O dxx - 5 -0.508935 1 O pz 15 -0.402788 1 O dzz - 13 -0.314495 1 O dyy 16 -0.264122 2 H s - - Vector 14 Occ=0.000000D+00 E= 2.027767D+00 Symmetry=a1 - MO Center= -6.5D-19, -4.4D-35, -9.1D-02, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.015022 1 O dzz 10 -0.530158 1 O dxx - 13 -0.422715 1 O dyy 6 -0.233022 1 O s - - Vector 15 Occ=0.000000D+00 E= 2.029503D+00 Symmetry=a2 - MO Center= -4.0D-68, 1.7D-34, -4.5D-02, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.732051 1 O dxy - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.03432024 - - moments of inertia (a.u.) - ------------------ - 2.009027480767 0.000000000000 0.000000000000 - 0.000000000000 6.242823417688 0.000000000000 - 0.000000000000 0.000000000000 4.233795936921 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.87 2.00 0.90 2.91 0.91 2.07 0.08 - 2 H 1 0.56 0.47 0.10 - 3 H 1 0.56 0.47 0.10 - - 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 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.850863 0.000000 1.276372 - - 2 2 0 0 -2.974835 0.000000 4.200924 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -5.361326 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -4.288063 0.000000 1.958622 - - - Parallel integral file used 4 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - - wavefunction = RHF - - Using symmetry - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 -0.084242 0.000000 0.000000 0.001834 - 2 H -1.449297 0.000000 0.975154 -0.005720 0.000000 -0.000917 - 3 H 1.449297 0.000000 0.975154 0.005720 0.000000 -0.000917 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.01 | - ---------------------------------------- - | WALL | 0.00 | 0.01 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -76.01058512 -6.5D-03 0.00408 0.00326 0.09473 0.18121 6.0 - - - Internal coordinate gradient before constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.94998 0.00408 - 2*Stretch OH2 3 1 0.94998 0.00408 - 3 Bend HOH 3 1 2 107.66849 0.00391 - - Internal coordinate gradient after constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.94998 0.00408 - 2*Stretch OH2 3 1 0.94998 0.00000 - 3 Bend HOH 3 1 2 107.66849 0.00391 - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1 10 - a2 1 - b1 5 - b2 3 - - - Forming initial guess at 6.0s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - 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 a1 - 11 b2 12 b1 13 a1 14 a1 15 a2 - - - Starting SCF solution at 6.0s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -76.0107003180 2.49D-02 1.09D-02 1.7 - 2 -76.0107388307 2.16D-04 1.41D-04 1.7 - 3 -76.0107388376 3.86D-06 1.66D-06 1.7 - - - Final RHF results - ------------------ - - Total SCF energy = -76.010738837586 - One-electron energy = -123.195692814599 - Two-electron energy = 37.912881972542 - Nuclear repulsion energy = 9.272072004471 - - Time for solution = 0.1s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - 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 - - Final eigenvalues - ----------------- - - 1 - 1 -20.5581 - 2 -1.3451 - 3 -0.7137 - 4 -0.5701 - 5 -0.4980 - 6 0.2127 - 7 0.3065 - 8 1.0320 - 9 1.1328 - 10 1.1681 - 11 1.1759 - 12 1.3847 - 13 1.4303 - 14 2.0216 - 15 2.0308 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.345081D+00 Symmetry=a1 - MO Center= -1.9D-17, 2.7D-35, 1.2D-01, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.475842 1 O s 6 0.436166 1 O s - 1 -0.209599 1 O s - - Vector 3 Occ=2.000000D+00 E=-7.137390D-01 Symmetry=b1 - MO Center= 4.2D-17, 1.6D-36, 1.6D-01, r^2= 7.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.508525 1 O px 7 0.304045 1 O px - 16 -0.232359 2 H s 18 0.232359 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.700636D-01 Symmetry=a1 - MO Center= 1.7D-18, -1.6D-37, -1.2D-01, r^2= 6.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.557829 1 O pz 9 0.405301 1 O pz - 6 -0.324656 1 O s 2 -0.163231 1 O s - - Vector 5 Occ=2.000000D+00 E=-4.980040D-01 Symmetry=b2 - MO Center= -3.0D-68, -8.5D-36, -3.3D-02, r^2= 6.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.639271 1 O py 8 0.511837 1 O py - - Vector 6 Occ=0.000000D+00 E= 2.127034D-01 Symmetry=a1 - MO Center= -1.1D-16, -9.9D-36, 7.1D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.436705 1 O s 17 -1.050240 2 H s - 19 -1.050240 3 H s 9 0.501919 1 O pz - 5 0.212248 1 O pz - - Vector 7 Occ=0.000000D+00 E= 3.064550D-01 Symmetry=b1 - MO Center= -4.4D-16, -8.4D-39, 6.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.409357 2 H s 19 -1.409357 3 H s - 7 0.840561 1 O px 3 0.326095 1 O px - - Vector 8 Occ=0.000000D+00 E= 1.031966D+00 Symmetry=b1 - MO Center= -2.8D-17, -6.7D-52, 8.7D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.839861 2 H s 18 -0.839861 3 H s - 7 0.702805 1 O px 17 -0.424888 2 H s - 19 0.424888 3 H s 12 -0.345817 1 O dxz - - Vector 9 Occ=0.000000D+00 E= 1.132782D+00 Symmetry=a1 - MO Center= -1.4D-17, -2.0D-38, -1.6D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.568597 1 O s 2 -0.894722 1 O s - 9 -0.744249 1 O pz 16 0.540553 2 H s - 18 0.540553 3 H s 5 0.449239 1 O pz - 17 -0.449650 2 H s 19 -0.449650 3 H s - 13 -0.377430 1 O dyy 15 -0.314557 1 O dzz - - Vector 10 Occ=0.000000D+00 E= 1.168096D+00 Symmetry=b2 - MO Center= -2.5D-68, 9.2D-35, -4.9D-02, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.035879 1 O py 4 0.962970 1 O py - - Vector 11 Occ=0.000000D+00 E= 1.175937D+00 Symmetry=a1 - MO Center= 8.5D-17, 2.0D-35, 1.2D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.745099 1 O pz 16 -0.676784 2 H s - 18 -0.676784 3 H s 6 0.473294 1 O s - 17 0.352555 2 H s 19 0.352555 3 H s - 9 -0.339490 1 O pz 10 -0.256994 1 O dxx - - Vector 12 Occ=0.000000D+00 E= 1.384713D+00 Symmetry=b1 - MO Center= -2.0D-16, -1.9D-38, 1.4D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.542649 1 O px 3 -1.040020 1 O px - 17 0.930971 2 H s 19 -0.930971 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.430341D+00 Symmetry=a1 - MO Center= 1.4D-16, -7.5D-35, 4.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.631652 1 O s 2 -1.443174 1 O s - 9 1.155469 1 O pz 17 -0.811071 2 H s - 19 -0.811071 3 H s 10 -0.643408 1 O dxx - 5 -0.503197 1 O pz 15 -0.403169 1 O dzz - 16 -0.298263 2 H s 18 -0.298263 3 H s - - Vector 14 Occ=0.000000D+00 E= 2.021602D+00 Symmetry=a1 - MO Center= 8.7D-19, -4.2D-35, -1.0D-01, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.011750 1 O dzz 10 -0.560809 1 O dxx - 13 -0.388838 1 O dyy 6 -0.233406 1 O s - - Vector 15 Occ=0.000000D+00 E= 2.030810D+00 Symmetry=a2 - MO Center= -4.0D-68, 1.6D-34, -5.3D-02, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.732051 1 O dxy - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.02130486 - - moments of inertia (a.u.) - ------------------ - 2.098997682260 0.000000000000 0.000000000000 - 0.000000000000 6.217407367912 0.000000000000 - 0.000000000000 0.000000000000 4.118409685652 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.87 2.00 0.90 2.91 0.91 2.07 0.08 - 2 H 1 0.57 0.47 0.10 - 3 H 1 0.57 0.47 0.10 - - 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 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.864242 0.000000 1.166884 - - 2 2 0 0 -3.042822 0.000000 4.086433 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -5.359796 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -4.264515 0.000000 2.012289 - - - Parallel integral file used 4 records with 0 large values - - Line search: - step= 1.00 grad=-2.6D-04 hess= 1.1D-04 energy= -76.010739 mode=downhill - new step= 1.22 predicted energy= -76.010744 - - -------- - Step 4 - -------- - - - Geometry "geometry" -> "h2o_c2v" - -------------------------------- - - 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 0.00000000 -0.05464482 - 2 H 1.0000 -0.75408874 0.00000000 0.52106202 - 3 H 1.0000 0.75408874 0.00000000 0.52106202 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 9.2752635142 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 1.1432189839 - - Symmetry information - -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 2 - - Symmetry unique atoms - - 1 2 - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1 10 - a2 1 - b1 5 - b2 3 - - - Forming initial guess at 6.3s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - 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 - - - Starting SCF solution at 6.3s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -76.0107395454 5.44D-03 2.28D-03 1.8 - 2 -76.0107413912 1.34D-05 5.56D-06 1.8 - - - Final RHF results - ------------------ - - Total SCF energy = -76.010741391223 - One-electron energy = -123.199786672954 - Two-electron energy = 37.913781767499 - Nuclear repulsion energy = 9.275263514233 - - Time for solution = 0.1s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - 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 - - Final eigenvalues - ----------------- - - 1 - 1 -20.5583 - 2 -1.3456 - 3 -0.7131 - 4 -0.5710 - 5 -0.4982 - 6 0.2127 - 7 0.3065 - 8 1.0300 - 9 1.1333 - 10 1.1680 - 11 1.1778 - 12 1.3844 - 13 1.4319 - 14 2.0203 - 15 2.0311 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.345577D+00 Symmetry=a1 - MO Center= -2.0D-17, 2.7D-35, 1.2D-01, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.475758 1 O s 6 0.435855 1 O s - 1 -0.209544 1 O s - - Vector 3 Occ=2.000000D+00 E=-7.130673D-01 Symmetry=b1 - MO Center= 2.8D-17, 1.5D-36, 1.6D-01, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.508759 1 O px 7 0.304312 1 O px - 16 -0.232205 2 H s 18 0.232205 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.709943D-01 Symmetry=a1 - MO Center= -3.5D-18, -1.5D-37, -1.2D-01, r^2= 6.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.557349 1 O pz 9 0.404473 1 O pz - 6 -0.325611 1 O s 2 -0.163898 1 O s - - Vector 5 Occ=2.000000D+00 E=-4.981958D-01 Symmetry=b2 - MO Center= -3.1D-68, -8.5D-36, -3.5D-02, r^2= 6.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.639325 1 O py 8 0.511774 1 O py - - Vector 6 Occ=0.000000D+00 E= 2.126849D-01 Symmetry=a1 - MO Center= -1.1D-16, -9.9D-36, 7.1D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.436118 1 O s 17 -1.049975 2 H s - 19 -1.049975 3 H s 9 0.503656 1 O pz - 5 0.212718 1 O pz - - Vector 7 Occ=0.000000D+00 E= 3.064848D-01 Symmetry=b1 - MO Center= -7.8D-16, -9.3D-39, 6.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.410802 2 H s 19 -1.410802 3 H s - 7 0.839577 1 O px 3 0.326239 1 O px - - Vector 8 Occ=0.000000D+00 E= 1.030013D+00 Symmetry=b1 - MO Center= -8.3D-17, -2.0D-51, 8.7D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.839289 2 H s 18 -0.839289 3 H s - 7 0.701590 1 O px 17 -0.426995 2 H s - 19 0.426995 3 H s 12 -0.344184 1 O dxz - - Vector 9 Occ=0.000000D+00 E= 1.133260D+00 Symmetry=a1 - MO Center= 1.0D-16, 1.7D-37, -1.9D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.597326 1 O s 2 -0.903804 1 O s - 9 -0.750507 1 O pz 16 0.518288 2 H s - 18 0.518288 3 H s 5 0.468978 1 O pz - 17 -0.440213 2 H s 19 -0.440213 3 H s - 13 -0.377778 1 O dyy 15 -0.318012 1 O dzz - - Vector 10 Occ=0.000000D+00 E= 1.167973D+00 Symmetry=b2 - MO Center= -2.5D-68, 9.2D-35, -5.1D-02, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.035906 1 O py 4 0.962934 1 O py - - Vector 11 Occ=0.000000D+00 E= 1.177780D+00 Symmetry=a1 - MO Center= 9.7D-17, 2.0D-35, 1.5D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.734260 1 O pz 16 -0.692241 2 H s - 18 -0.692241 3 H s 6 0.406004 1 O s - 17 0.370028 2 H s 19 0.370028 3 H s - 9 -0.320340 1 O pz 10 -0.247788 1 O dxx - - Vector 12 Occ=0.000000D+00 E= 1.384428D+00 Symmetry=b1 - MO Center= -1.1D-16, -9.1D-38, 1.4D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.540040 1 O px 3 -1.039845 1 O px - 17 0.931951 2 H s 19 -0.931951 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.431854D+00 Symmetry=a1 - MO Center= -1.1D-16, -7.6D-35, 4.5D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.627687 1 O s 2 -1.439029 1 O s - 9 1.161890 1 O pz 17 -0.807570 2 H s - 19 -0.807570 3 H s 10 -0.644180 1 O dxx - 5 -0.501692 1 O pz 15 -0.403437 1 O dzz - 16 -0.305879 2 H s 18 -0.305879 3 H s - - Vector 14 Occ=0.000000D+00 E= 2.020261D+00 Symmetry=a1 - MO Center= 4.1D-18, -4.1D-35, -1.0D-01, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.010799 1 O dzz 10 -0.567589 1 O dxx - 13 -0.381240 1 O dyy 6 -0.233051 1 O s - - Vector 15 Occ=0.000000D+00 E= 2.031100D+00 Symmetry=a2 - MO Center= -4.1D-68, 1.6D-34, -5.5D-02, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.732051 1 O dxy - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.01849163 - - moments of inertia (a.u.) - ------------------ - 2.118703395240 0.000000000000 0.000000000000 - 0.000000000000 6.211853796500 0.000000000000 - 0.000000000000 0.000000000000 4.093150401260 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.87 2.00 0.90 2.91 0.92 2.07 0.08 - 2 H 1 0.57 0.47 0.10 - 3 H 1 0.57 0.47 0.10 - - 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 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.867131 0.000000 1.143219 - - 2 2 0 0 -3.057658 0.000000 4.061370 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -5.359478 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -4.259382 0.000000 2.024435 - - - Parallel integral file used 4 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - - wavefunction = RHF - - Using symmetry - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 -0.103264 0.000000 0.000000 -0.002336 - 2 H -1.425021 0.000000 0.984664 -0.000994 0.000000 0.001168 - 3 H 1.425021 0.000000 0.984664 0.000994 0.000000 0.001168 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.01 | - ---------------------------------------- - | WALL | 0.00 | 0.01 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -76.01074139 -1.6D-04 0.00150 0.00088 0.01387 0.02446 6.5 - - - Internal coordinate gradient before constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.94873 0.00150 - 2*Stretch OH2 3 1 0.94873 0.00150 - 3 Bend HOH 3 1 2 105.28036 -0.00031 - - Internal coordinate gradient after constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.94873 0.00150 - 2*Stretch OH2 3 1 0.94873 0.00000 - 3 Bend HOH 3 1 2 105.28036 -0.00031 - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1 10 - a2 1 - b1 5 - b2 3 - - - Forming initial guess at 6.5s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - 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 - - - Starting SCF solution at 6.5s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -76.0107447295 4.21D-03 1.57D-03 1.9 - 2 -76.0107461778 7.63D-06 3.38D-06 1.9 - - - Final RHF results - ------------------ - - Total SCF energy = -76.010746177752 - One-electron energy = -123.217300169034 - Two-electron energy = 37.921820525403 - Nuclear repulsion energy = 9.284733465879 - - Time for solution = 0.0s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - 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 - - Final eigenvalues - ----------------- - - 1 - 1 -20.5580 - 2 -1.3459 - 3 -0.7141 - 4 -0.5707 - 5 -0.4982 - 6 0.2129 - 7 0.3068 - 8 1.0315 - 9 1.1333 - 10 1.1680 - 11 1.1780 - 12 1.3850 - 13 1.4312 - 14 2.0207 - 15 2.0307 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.345923D+00 Symmetry=a1 - MO Center= -2.8D-17, 2.7D-35, 1.2D-01, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.475770 1 O s 6 0.435499 1 O s - 1 -0.209543 1 O s - - Vector 3 Occ=2.000000D+00 E=-7.140521D-01 Symmetry=b1 - MO Center= 4.2D-17, 1.6D-36, 1.6D-01, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.508845 1 O px 7 0.303946 1 O px - 16 -0.232410 2 H s 18 0.232410 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.707231D-01 Symmetry=a1 - MO Center= -2.6D-18, -1.5D-37, -1.2D-01, r^2= 6.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.557729 1 O pz 9 0.404875 1 O pz - 6 -0.325350 1 O s 2 -0.163618 1 O s - - Vector 5 Occ=2.000000D+00 E=-4.981803D-01 Symmetry=b2 - MO Center= -3.1D-68, -8.5D-36, -3.3D-02, r^2= 6.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.639274 1 O py 8 0.511829 1 O py - - Vector 6 Occ=0.000000D+00 E= 2.129372D-01 Symmetry=a1 - MO Center= -1.1D-16, -9.9D-36, 7.1D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.438992 1 O s 17 -1.051171 2 H s - 19 -1.051171 3 H s 9 0.502564 1 O pz - 5 0.212019 1 O pz - - Vector 7 Occ=0.000000D+00 E= 3.067659D-01 Symmetry=b1 - MO Center= -6.7D-16, -9.5D-40, 6.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.412479 2 H s 19 -1.412479 3 H s - 7 0.840604 1 O px 3 0.325796 1 O px - - Vector 8 Occ=0.000000D+00 E= 1.031529D+00 Symmetry=b1 - MO Center= -1.8D-16, -6.7D-52, 8.5D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.839490 2 H s 18 -0.839490 3 H s - 7 0.707171 1 O px 17 -0.422062 2 H s - 19 0.422062 3 H s 12 -0.344776 1 O dxz - - Vector 9 Occ=0.000000D+00 E= 1.133300D+00 Symmetry=a1 - MO Center= 3.6D-17, -2.7D-38, -1.9D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.583924 1 O s 2 -0.898806 1 O s - 9 -0.753978 1 O pz 16 0.520771 2 H s - 18 0.520771 3 H s 5 0.469584 1 O pz - 17 -0.438585 2 H s 19 -0.438585 3 H s - 13 -0.376409 1 O dyy 15 -0.316955 1 O dzz - - Vector 10 Occ=0.000000D+00 E= 1.168031D+00 Symmetry=b2 - MO Center= -2.5D-68, 9.2D-35, -5.0D-02, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.035881 1 O py 4 0.962968 1 O py - - Vector 11 Occ=0.000000D+00 E= 1.178035D+00 Symmetry=a1 - MO Center= -3.5D-18, 2.0D-35, 1.4D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.733820 1 O pz 16 -0.691770 2 H s - 18 -0.691770 3 H s 6 0.419047 1 O s - 17 0.366362 2 H s 19 0.366362 3 H s - 9 -0.319176 1 O pz 10 -0.250390 1 O dxx - - Vector 12 Occ=0.000000D+00 E= 1.384976D+00 Symmetry=b1 - MO Center= -4.9D-17, -6.3D-40, 1.6D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.541091 1 O px 3 -1.040219 1 O px - 17 0.933892 2 H s 19 -0.933892 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.431163D+00 Symmetry=a1 - MO Center= -3.3D-16, -7.6D-35, 4.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.635747 1 O s 2 -1.442910 1 O s - 9 1.158361 1 O pz 17 -0.811553 2 H s - 19 -0.811553 3 H s 10 -0.643868 1 O dxx - 5 -0.501531 1 O pz 15 -0.403542 1 O dzz - 16 -0.301388 2 H s 18 -0.301388 3 H s - - Vector 14 Occ=0.000000D+00 E= 2.020667D+00 Symmetry=a1 - MO Center= 6.1D-18, -4.2D-35, -1.0D-01, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.011301 1 O dzz 10 -0.563997 1 O dxx - 13 -0.385243 1 O dyy 6 -0.233862 1 O s - - Vector 15 Occ=0.000000D+00 E= 2.030671D+00 Symmetry=a2 - MO Center= -4.1D-68, 1.6D-34, -5.3D-02, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.732051 1 O dxy - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.02066018 - - moments of inertia (a.u.) - ------------------ - 2.103505324042 0.000000000000 0.000000000000 - 0.000000000000 6.199843439188 0.000000000000 - 0.000000000000 0.000000000000 4.096338115146 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.87 2.00 0.90 2.91 0.91 2.07 0.08 - 2 H 1 0.57 0.47 0.10 - 3 H 1 0.57 0.47 0.10 - - 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 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.865242 0.000000 1.161461 - - 2 2 0 0 -3.051722 0.000000 4.064533 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -5.357868 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -4.260723 0.000000 2.015055 - - - Parallel integral file used 4 records with 0 large values - - Line search: - step= 1.00 grad=-5.1D-06 hess= 3.4D-07 energy= -76.010746 mode=restrict - new step= 4.00 predicted energy= -76.010756 - - -------- - Step 5 - -------- - - - Geometry "geometry" -> "h2o_c2v" - -------------------------------- - - 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 0.00000000 -0.04913267 - 2 H 1.0000 -0.75523210 0.00000000 0.51830595 - 3 H 1.0000 0.75523210 0.00000000 0.51830595 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 9.3132828120 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 1.2161341801 - - Symmetry information - -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 2 - - Symmetry unique atoms - - 1 2 - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1 10 - a2 1 - b1 5 - b2 3 - - - Forming initial guess at 6.8s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - 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 - - - Starting SCF solution at 6.8s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -76.0107084830 1.27D-02 4.73D-03 1.9 - 2 -76.0107215576 1.28D-04 6.08D-05 2.0 - 3 -76.0107215597 2.41D-06 1.09D-06 2.0 - - - Final RHF results - ------------------ - - Total SCF energy = -76.010721559741 - One-electron energy = -123.269994331417 - Two-electron energy = 37.945989959702 - Nuclear repulsion energy = 9.313282811974 - - Time for solution = 0.1s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - 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 - - Final eigenvalues - ----------------- - - 1 - 1 -20.5570 - 2 -1.3470 - 3 -0.7170 - 4 -0.5699 - 5 -0.4981 - 6 0.2137 - 7 0.3076 - 8 1.0361 - 9 1.1334 - 10 1.1682 - 11 1.1787 - 12 1.3866 - 13 1.4292 - 14 2.0219 - 15 2.0294 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.346970D+00 Symmetry=a1 - MO Center= -1.7D-17, 2.7D-35, 1.2D-01, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.475806 1 O s 6 0.434433 1 O s - 1 -0.209542 1 O s - - Vector 3 Occ=2.000000D+00 E=-7.170129D-01 Symmetry=b1 - MO Center= 6.9D-18, 1.7D-36, 1.6D-01, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.509104 1 O px 7 0.302836 1 O px - 16 -0.233026 2 H s 18 0.233026 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.699130D-01 Symmetry=a1 - MO Center= -3.5D-18, -1.7D-37, -1.2D-01, r^2= 6.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.558876 1 O pz 9 0.406080 1 O pz - 6 -0.324530 1 O s 2 -0.162771 1 O s - - Vector 5 Occ=2.000000D+00 E=-4.981370D-01 Symmetry=b2 - MO Center= -3.1D-68, -8.5D-36, -2.9D-02, r^2= 6.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.639120 1 O py 8 0.511996 1 O py - - Vector 6 Occ=0.000000D+00 E= 2.136905D-01 Symmetry=a1 - MO Center= 0.0D+00, -9.9D-36, 7.1D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.447622 1 O s 17 -1.054749 2 H s - 19 -1.054749 3 H s 9 0.499254 1 O pz - 5 0.209917 1 O pz - - Vector 7 Occ=0.000000D+00 E= 3.075973D-01 Symmetry=b1 - MO Center= 3.3D-16, 1.2D-38, 6.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.417530 2 H s 19 -1.417530 3 H s - 7 0.843680 1 O px 3 0.324460 1 O px - - Vector 8 Occ=0.000000D+00 E= 1.036138D+00 Symmetry=b1 - MO Center= 1.4D-17, -3.8D-38, 7.9D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.840091 2 H s 18 -0.840091 3 H s - 7 0.724117 1 O px 17 -0.407117 2 H s - 19 0.407117 3 H s 12 -0.346606 1 O dxz - - Vector 9 Occ=0.000000D+00 E= 1.133379D+00 Symmetry=a1 - MO Center= 2.3D-17, -2.6D-38, -1.8D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.542595 1 O s 2 -0.883454 1 O s - 9 -0.764193 1 O pz 16 0.528614 2 H s - 18 0.528614 3 H s 5 0.470946 1 O pz - 17 -0.433705 2 H s 19 -0.433705 3 H s - 13 -0.372224 1 O dyy 15 -0.313663 1 O dzz - - Vector 10 Occ=0.000000D+00 E= 1.168201D+00 Symmetry=b2 - MO Center= -2.5D-68, 9.2D-35, -4.6D-02, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.035805 1 O py 4 0.963068 1 O py - - Vector 11 Occ=0.000000D+00 E= 1.178745D+00 Symmetry=a1 - MO Center= -2.4D-16, 2.1D-35, 1.4D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.732785 1 O pz 16 -0.689881 2 H s - 18 -0.689881 3 H s 6 0.459625 1 O s - 17 0.354908 2 H s 19 0.354908 3 H s - 9 -0.316264 1 O pz 10 -0.258291 1 O dxx - - Vector 12 Occ=0.000000D+00 E= 1.386635D+00 Symmetry=b1 - MO Center= 2.8D-17, -2.2D-37, 2.2D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.544167 1 O px 3 -1.041348 1 O px - 17 0.939738 2 H s 19 -0.939738 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.429168D+00 Symmetry=a1 - MO Center= 1.7D-16, -7.5D-35, 4.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.659549 1 O s 2 -1.454482 1 O s - 9 1.147588 1 O pz 17 -0.823476 2 H s - 19 -0.823476 3 H s 10 -0.642720 1 O dxx - 5 -0.501033 1 O pz 15 -0.404021 1 O dzz - 13 -0.301814 1 O dyy 16 -0.287738 2 H s - - Vector 14 Occ=0.000000D+00 E= 2.021899D+00 Symmetry=a1 - MO Center= 5.0D-18, -4.2D-35, -9.7D-02, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.012656 1 O dzz 10 -0.553284 1 O dxx - 13 -0.397132 1 O dyy 6 -0.236014 1 O s - - Vector 15 Occ=0.000000D+00 E= 2.029375D+00 Symmetry=a2 - MO Center= -4.2D-68, 1.6D-34, -4.9D-02, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.732051 1 O dxy - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.02715946 - - moments of inertia (a.u.) - ------------------ - 2.058283313769 0.000000000000 0.000000000000 - 0.000000000000 6.163855354178 0.000000000000 - 0.000000000000 0.000000000000 4.105572040409 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.87 2.00 0.90 2.91 0.91 2.07 0.08 - 2 H 1 0.56 0.47 0.10 - 3 H 1 0.56 0.47 0.10 - - 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 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.859557 0.000000 1.216134 - - 2 2 0 0 -3.034126 0.000000 4.073695 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -5.353047 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -4.264703 0.000000 1.987634 - - - Parallel integral file used 4 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - - wavefunction = RHF - - Using symmetry - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 -0.092847 0.000000 0.000000 0.005029 - 2 H -1.427182 0.000000 0.979456 0.001560 0.000000 -0.002514 - 3 H 1.427182 0.000000 0.979456 -0.001560 0.000000 -0.002514 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.01 | - ---------------------------------------- - | WALL | 0.00 | 0.01 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -76.01072156 2.0D-05 0.00276 0.00170 0.00438 0.01042 7.0 - - - Internal coordinate gradient before constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.94465 -0.00276 - 2*Stretch OH2 3 1 0.94465 -0.00276 - 3 Bend HOH 3 1 2 106.16175 0.00101 - - Internal coordinate gradient after constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.94465 -0.00276 - 2*Stretch OH2 3 1 0.94465 0.00000 - 3 Bend HOH 3 1 2 106.16175 0.00101 - - Restricting overall step due to uphill motion. alpha= 0.50 - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1 10 - a2 1 - b1 5 - b2 3 - - - Forming initial guess at 7.1s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - 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 - - - Starting SCF solution at 7.1s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -76.0107342227 4.63D-03 1.84D-03 2.0 - 2 -76.0107359026 1.47D-05 6.07D-06 2.1 - - - Final RHF results - ------------------ - - Total SCF energy = -76.010735902560 - One-electron energy = -123.258662892583 - Two-electron energy = 37.940395675394 - Nuclear repulsion energy = 9.307531314628 - - Time for solution = 0.0s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - 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 - - Final eigenvalues - ----------------- - - 1 - 1 -20.5573 - 2 -1.3469 - 3 -0.7160 - 4 -0.5705 - 5 -0.4982 - 6 0.2135 - 7 0.3074 - 8 1.0342 - 9 1.1336 - 10 1.1681 - 11 1.1794 - 12 1.3861 - 13 1.4302 - 14 2.0210 - 15 2.0298 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.346914D+00 Symmetry=a1 - MO Center= -8.1D-18, 2.7D-35, 1.2D-01, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.475764 1 O s 6 0.434566 1 O s - 1 -0.209519 1 O s - - Vector 3 Occ=2.000000D+00 E=-7.160077D-01 Symmetry=b1 - MO Center= 4.2D-17, 1.7D-36, 1.6D-01, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.509131 1 O px 7 0.303220 1 O px - 16 -0.232812 2 H s 18 0.232812 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.704927D-01 Symmetry=a1 - MO Center= -3.5D-18, -1.6D-37, -1.2D-01, r^2= 6.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.558401 1 O pz 9 0.405443 1 O pz - 6 -0.325125 1 O s 2 -0.163254 1 O s - - Vector 5 Occ=2.000000D+00 E=-4.982252D-01 Symmetry=b2 - MO Center= -3.1D-68, -8.5D-36, -3.1D-02, r^2= 6.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.639179 1 O py 8 0.511930 1 O py - - Vector 6 Occ=0.000000D+00 E= 2.134976D-01 Symmetry=a1 - MO Center= 0.0D+00, -9.9D-36, 7.1D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.445258 1 O s 17 -1.053763 2 H s - 19 -1.053763 3 H s 9 0.500785 1 O pz - 5 0.210626 1 O pz - - Vector 7 Occ=0.000000D+00 E= 3.074083D-01 Symmetry=b1 - MO Center= -2.2D-16, 0.0D+00, 6.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.416871 2 H s 19 -1.416871 3 H s - 7 0.842524 1 O px 3 0.324852 1 O px - - Vector 8 Occ=0.000000D+00 E= 1.034183D+00 Symmetry=b1 - MO Center= -6.9D-17, 1.3D-38, 8.0D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.839706 2 H s 18 -0.839706 3 H s - 7 0.719395 1 O px 17 -0.411682 2 H s - 19 0.411682 3 H s 12 -0.345463 1 O dxz - - Vector 9 Occ=0.000000D+00 E= 1.133552D+00 Symmetry=a1 - MO Center= -4.2D-17, -1.6D-38, -1.9D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.564397 1 O s 2 -0.890845 1 O s - 9 -0.763964 1 O pz 16 0.517734 2 H s - 18 0.517734 3 H s 5 0.478340 1 O pz - 17 -0.431203 2 H s 19 -0.431203 3 H s - 13 -0.373378 1 O dyy 15 -0.315816 1 O dzz - - Vector 10 Occ=0.000000D+00 E= 1.168110D+00 Symmetry=b2 - MO Center= -2.5D-68, 9.2D-35, -4.7D-02, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.035835 1 O py 4 0.963029 1 O py - - Vector 11 Occ=0.000000D+00 E= 1.179363D+00 Symmetry=a1 - MO Center= -8.0D-17, 2.0D-35, 1.5D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.728597 1 O pz 16 -0.696435 2 H s - 18 -0.696435 3 H s 6 0.422709 1 O s - 17 0.364644 2 H s 19 0.364644 3 H s - 9 -0.309211 1 O pz 10 -0.252655 1 O dxx - - Vector 12 Occ=0.000000D+00 E= 1.386111D+00 Symmetry=b1 - MO Center= -6.2D-17, 1.1D-50, 2.0D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.542351 1 O px 3 -1.040995 1 O px - 17 0.938684 2 H s 19 -0.938684 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.430247D+00 Symmetry=a1 - MO Center= -4.0D-16, -7.5D-35, 4.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.652220 1 O s 2 -1.449976 1 O s - 9 1.152921 1 O pz 17 -0.819131 2 H s - 19 -0.819131 3 H s 10 -0.643392 1 O dxx - 5 -0.500554 1 O pz 15 -0.403953 1 O dzz - 13 -0.297768 1 O dyy 16 -0.294254 2 H s - - Vector 14 Occ=0.000000D+00 E= 2.021043D+00 Symmetry=a1 - MO Center= -1.5D-18, -4.2D-35, -9.9D-02, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.011991 1 O dzz 10 -0.558664 1 O dxx - 13 -0.391153 1 O dyy 6 -0.235445 1 O s - - Vector 15 Occ=0.000000D+00 E= 2.029815D+00 Symmetry=a2 - MO Center= -4.1D-68, 1.6D-34, -5.1D-02, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.732051 1 O dxy - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.02441272 - - moments of inertia (a.u.) - ------------------ - 2.077335129427 0.000000000000 0.000000000000 - 0.000000000000 6.170469824887 0.000000000000 - 0.000000000000 0.000000000000 4.093134695460 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.87 2.00 0.90 2.91 0.91 2.07 0.08 - 2 H 1 0.57 0.47 0.10 - 3 H 1 0.57 0.47 0.10 - - 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 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.862141 0.000000 1.193028 - - 2 2 0 0 -3.044447 0.000000 4.061355 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -5.354104 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -4.261627 0.000000 1.999096 - - - Parallel integral file used 4 records with 0 large values - - Line search: - step= 0.50 grad=-2.9D-05 hess= 1.6D-06 energy= -76.010736 mode=restrict - new step= 2.00 predicted energy= -76.010774 - - -------- - Step 6 - -------- - - - Geometry "geometry" -> "h2o_c2v" - -------------------------------- - - 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 0.00000000 -0.05611223 - 2 H 1.0000 -0.75059955 0.00000000 0.52179573 - 3 H 1.0000 0.75059955 0.00000000 0.52179573 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 9.2903643379 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 1.1238079962 - - Symmetry information - -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 2 - - Symmetry unique atoms - - 1 2 - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1 10 - a2 1 - b1 5 - b2 3 - - - Forming initial guess at 7.3s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - 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 - - - Starting SCF solution at 7.3s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -76.0107175342 1.39D-02 5.61D-03 2.1 - 2 -76.0107326593 4.50D-05 1.80D-05 2.1 - - - Final RHF results - ------------------ - - Total SCF energy = -76.010732659255 - One-electron energy = -123.224749222251 - Two-electron energy = 37.923652225068 - Nuclear repulsion energy = 9.290364337928 - - Time for solution = 0.0s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - 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 - - Final eigenvalues - ----------------- - - 1 - 1 -20.5583 - 2 -1.3468 - 3 -0.7130 - 4 -0.5722 - 5 -0.4985 - 6 0.2129 - 7 0.3068 - 8 1.0284 - 9 1.1339 - 10 1.1678 - 11 1.1812 - 12 1.3845 - 13 1.4336 - 14 2.0185 - 15 2.0311 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.346750D+00 Symmetry=a1 - MO Center= -3.5D-17, 2.7D-35, 1.2D-01, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.475632 1 O s 6 0.434967 1 O s - 1 -0.209451 1 O s - - Vector 3 Occ=2.000000D+00 E=-7.129863D-01 Symmetry=b1 - MO Center= 2.1D-17, 1.5D-36, 1.6D-01, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.509227 1 O px 7 0.304371 1 O px - 16 -0.232167 2 H s 18 0.232167 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.722329D-01 Symmetry=a1 - MO Center= 0.0D+00, -1.2D-37, -1.2D-01, r^2= 6.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.556966 1 O pz 9 0.403536 1 O pz - 6 -0.326894 1 O s 2 -0.164695 1 O s - - Vector 5 Occ=2.000000D+00 E=-4.984911D-01 Symmetry=b2 - MO Center= -3.2D-68, -8.5D-36, -3.6D-02, r^2= 6.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.639358 1 O py 8 0.511730 1 O py - - Vector 6 Occ=0.000000D+00 E= 2.129095D-01 Symmetry=a1 - MO Center= 1.1D-16, -9.9D-36, 7.1D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.438135 1 O s 17 -1.050768 2 H s - 19 -1.050768 3 H s 9 0.505334 1 O pz - 5 0.212752 1 O pz - - Vector 7 Occ=0.000000D+00 E= 3.068297D-01 Symmetry=b1 - MO Center= 3.3D-16, 5.1D-39, 6.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.414959 2 H s 19 -1.414959 3 H s - 7 0.839046 1 O px 3 0.326010 1 O px - - Vector 8 Occ=0.000000D+00 E= 1.028436D+00 Symmetry=b1 - MO Center= 1.4D-16, -3.4D-37, 8.6D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.838576 2 H s 18 -0.838576 3 H s - 7 0.705310 1 O px 17 -0.425353 2 H s - 19 0.425353 3 H s 12 -0.342154 1 O dxz - - Vector 9 Occ=0.000000D+00 E= 1.133911D+00 Symmetry=a1 - MO Center= -2.9D-17, 3.3D-38, -2.4D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.623948 1 O s 2 -0.910816 1 O s - 9 -0.761832 1 O pz 5 0.497943 1 O pz - 16 0.486890 2 H s 18 0.486890 3 H s - 17 -0.423790 2 H s 19 -0.423790 3 H s - 13 -0.376284 1 O dyy 15 -0.321607 1 O dzz - - Vector 10 Occ=0.000000D+00 E= 1.167835D+00 Symmetry=b2 - MO Center= -2.6D-68, 9.3D-35, -5.3D-02, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.035923 1 O py 4 0.962911 1 O py - - Vector 11 Occ=0.000000D+00 E= 1.181194D+00 Symmetry=a1 - MO Center= 2.3D-16, 1.9D-35, 1.9D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.717352 1 O pz 16 -0.713165 2 H s - 18 -0.713165 3 H s 17 0.392252 2 H s - 19 0.392252 3 H s 6 0.314714 1 O s - 9 -0.291337 1 O pz 10 -0.235500 1 O dxx - - Vector 12 Occ=0.000000D+00 E= 1.384545D+00 Symmetry=b1 - MO Center= 2.2D-16, 2.1D-50, 1.5D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.536931 1 O px 3 -1.039937 1 O px - 17 0.935584 2 H s 19 -0.935584 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.433616D+00 Symmetry=a1 - MO Center= 6.9D-17, -7.6D-35, 4.5D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.629403 1 O s 2 -1.436175 1 O s - 9 1.168654 1 O pz 17 -0.805907 2 H s - 19 -0.805907 3 H s 10 -0.645039 1 O dxx - 5 -0.498924 1 O pz 15 -0.404063 1 O dzz - 16 -0.313734 2 H s 18 -0.313734 3 H s - - Vector 14 Occ=0.000000D+00 E= 2.018498D+00 Symmetry=a1 - MO Center= 4.1D-18, -4.1D-35, -1.0D-01, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.009660 1 O dzz 10 -0.574935 1 O dxx - 13 -0.372932 1 O dyy 6 -0.233105 1 O s - - Vector 15 Occ=0.000000D+00 E= 2.031129D+00 Symmetry=a2 - MO Center= -4.1D-68, 1.6D-34, -5.6D-02, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.732051 1 O dxy - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.01618415 - - moments of inertia (a.u.) - ------------------ - 2.134935327216 0.000000000000 0.000000000000 - 0.000000000000 6.190295124216 0.000000000000 - 0.000000000000 0.000000000000 4.055359797000 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.87 2.00 0.90 2.91 0.91 2.06 0.08 - 2 H 1 0.57 0.47 0.10 - 3 H 1 0.57 0.47 0.10 - - 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 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.869841 0.000000 1.123808 - - 2 2 0 0 -3.075632 0.000000 4.023873 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -5.357287 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -4.252411 0.000000 2.034543 - - - Parallel integral file used 4 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - - wavefunction = RHF - - Using symmetry - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 -0.106037 0.000000 0.000000 -0.001601 - 2 H -1.418427 0.000000 0.986051 0.001077 0.000000 0.000800 - 3 H 1.418427 0.000000 0.986051 -0.001077 0.000000 0.000800 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.01 | - ---------------------------------------- - | WALL | 0.00 | 0.01 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -76.01073266 -1.1D-05 0.00122 0.00074 0.00677 0.01320 7.5 - - - Internal coordinate gradient before constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.94730 -0.00036 - 2*Stretch OH2 3 1 0.94730 -0.00036 - 3 Bend HOH 3 1 2 104.81260 -0.00122 - - Internal coordinate gradient after constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.94730 -0.00036 - 2*Stretch OH2 3 1 0.94730 0.00000 - 3 Bend HOH 3 1 2 104.81260 -0.00122 - - Restricting overall step due to uphill motion. alpha= 0.90 - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1 10 - a2 1 - b1 5 - b2 3 - - - Forming initial guess at 7.6s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - 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 - - - Starting SCF solution at 7.6s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -76.0107421016 8.18D-03 3.43D-03 2.2 - 2 -76.0107464673 2.18D-05 1.07D-05 2.2 - - - Final RHF results - ------------------ - - Total SCF energy = -76.010746467328 - One-electron energy = -123.222931250070 - Two-electron energy = 37.924181735887 - Nuclear repulsion energy = 9.288003046855 - - Time for solution = 0.1s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - 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 - - Final eigenvalues - ----------------- - - 1 - 1 -20.5579 - 2 -1.3461 - 3 -0.7142 - 4 -0.5709 - 5 -0.4982 - 6 0.2130 - 7 0.3068 - 8 1.0315 - 9 1.1334 - 10 1.1680 - 11 1.1785 - 12 1.3851 - 13 1.4313 - 14 2.0205 - 15 2.0306 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.346128D+00 Symmetry=a1 - MO Center= -3.3D-17, 2.7D-35, 1.2D-01, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.475755 1 O s 6 0.435332 1 O s - 1 -0.209530 1 O s - - Vector 3 Occ=2.000000D+00 E=-7.141679D-01 Symmetry=b1 - MO Center= 2.8D-17, 1.6D-36, 1.6D-01, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.508920 1 O px 7 0.303908 1 O px - 16 -0.232430 2 H s 18 0.232430 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.708579D-01 Symmetry=a1 - MO Center= 3.5D-18, -1.5D-37, -1.2D-01, r^2= 6.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.557722 1 O pz 9 0.404797 1 O pz - 6 -0.325499 1 O s 2 -0.163692 1 O s - - Vector 5 Occ=2.000000D+00 E=-4.982203D-01 Symmetry=b2 - MO Center= -3.1D-68, -8.5D-36, -3.3D-02, r^2= 6.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.639273 1 O py 8 0.511828 1 O py - - Vector 6 Occ=0.000000D+00 E= 2.130007D-01 Symmetry=a1 - MO Center= -1.1D-16, -9.9D-36, 7.1D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.439633 1 O s 17 -1.051433 2 H s - 19 -1.051433 3 H s 9 0.502659 1 O pz - 5 0.211938 1 O pz - - Vector 7 Occ=0.000000D+00 E= 3.068481D-01 Symmetry=b1 - MO Center= 1.1D-16, 5.3D-51, 6.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.413256 2 H s 19 -1.413256 3 H s - 7 0.840660 1 O px 3 0.325708 1 O px - - Vector 8 Occ=0.000000D+00 E= 1.031501D+00 Symmetry=b1 - MO Center= 2.8D-17, -1.0D-37, 8.5D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.839416 2 H s 18 -0.839416 3 H s - 7 0.708400 1 O px 17 -0.421203 2 H s - 19 0.421203 3 H s 12 -0.344570 1 O dxz - - Vector 9 Occ=0.000000D+00 E= 1.133407D+00 Symmetry=a1 - MO Center= -8.3D-17, -2.2D-37, -1.9D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.586376 1 O s 2 -0.899337 1 O s - 9 -0.756144 1 O pz 16 0.516603 2 H s - 18 0.516603 3 H s 5 0.473913 1 O pz - 17 -0.436088 2 H s 19 -0.436088 3 H s - 13 -0.376080 1 O dyy 15 -0.317382 1 O dzz - - Vector 10 Occ=0.000000D+00 E= 1.168018D+00 Symmetry=b2 - MO Center= -2.5D-68, 9.2D-35, -5.0D-02, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.035881 1 O py 4 0.962968 1 O py - - Vector 11 Occ=0.000000D+00 E= 1.178525D+00 Symmetry=a1 - MO Center= 8.2D-17, 2.0D-35, 1.5D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.731340 1 O pz 16 -0.694868 2 H s - 18 -0.694868 3 H s 6 0.407890 1 O s - 17 0.369112 2 H s 19 0.369112 3 H s - 9 -0.314766 1 O pz 10 -0.249048 1 O dxx - - Vector 12 Occ=0.000000D+00 E= 1.385061D+00 Symmetry=b1 - MO Center= 1.3D-16, 1.1D-37, 1.6D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.540791 1 O px 3 -1.040280 1 O px - 17 0.934634 2 H s 19 -0.934634 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.431314D+00 Symmetry=a1 - MO Center= 2.4D-16, -7.6D-35, 4.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.637028 1 O s 2 -1.443025 1 O s - 9 1.158843 1 O pz 17 -0.811841 2 H s - 19 -0.811841 3 H s 10 -0.643955 1 O dxx - 5 -0.501148 1 O pz 15 -0.403632 1 O dzz - 16 -0.301883 2 H s 18 -0.301883 3 H s - - Vector 14 Occ=0.000000D+00 E= 2.020476D+00 Symmetry=a1 - MO Center= -1.3D-18, -4.1D-35, -1.0D-01, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.011221 1 O dzz 10 -0.564544 1 O dxx - 13 -0.384622 1 O dyy 6 -0.233996 1 O s - - Vector 15 Occ=0.000000D+00 E= 2.030619D+00 Symmetry=a2 - MO Center= -4.1D-68, 1.6D-34, -5.3D-02, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.732051 1 O dxy - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.02061698 - - moments of inertia (a.u.) - ------------------ - 2.103807517277 0.000000000000 0.000000000000 - 0.000000000000 6.195371737240 0.000000000000 - 0.000000000000 0.000000000000 4.091564219963 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.87 2.00 0.90 2.91 0.91 2.07 0.08 - 2 H 1 0.57 0.47 0.10 - 3 H 1 0.57 0.47 0.10 - - 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 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.865370 0.000000 1.161098 - - 2 2 0 0 -3.053442 0.000000 4.059796 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -5.357360 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -4.259952 0.000000 2.015241 - - - Parallel integral file used 4 records with 0 large values - - Line search: - step= 0.90 grad=-2.9D-05 hess= 1.5D-05 energy= -76.010746 mode=accept - new step= 0.90 predicted energy= -76.010746 - - -------- - Step 7 - -------- - - - Geometry "geometry" -> "h2o_c2v" - -------------------------------- - - 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 0.00000000 -0.05329324 - 2 H 1.0000 -0.75394261 0.00000000 0.52038623 - 3 H 1.0000 0.75394261 0.00000000 0.52038623 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 9.2880030469 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 1.1610977820 - - Symmetry information - -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 2 - - Symmetry unique atoms - - 1 2 - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1 10 - a2 1 - b1 5 - b2 3 - - - The SCF is already converged - - Total SCF energy = -76.010746467328 - - NWChem Gradients Module - ----------------------- - - - - wavefunction = RHF - - Using symmetry - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 -0.100710 0.000000 0.000000 -0.000167 - 2 H -1.424745 0.000000 0.983387 -0.000008 0.000000 0.000083 - 3 H 1.424745 0.000000 0.983387 0.000008 0.000000 0.000083 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.01 | - ---------------------------------------- - | WALL | 0.00 | 0.01 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 7 -76.01074647 -1.4D-05 0.00006 0.00005 0.00368 0.00629 7.8 - ok ok - - Internal coordinate gradient before constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.94738 0.00006 - 2*Stretch OH2 3 1 0.94738 0.00006 - 3 Bend HOH 3 1 2 105.46455 -0.00006 - - Internal coordinate gradient after constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.94738 0.00006 - 2*Stretch OH2 3 1 0.94738 0.00000 - 3 Bend HOH 3 1 2 105.46455 -0.00006 - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1 10 - a2 1 - b1 5 - b2 3 - - - Forming initial guess at 7.8s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - 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 - - - Starting SCF solution at 7.9s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -76.0107464925 4.35D-04 1.77D-04 2.3 - 2 -76.0107465066 7.74D-06 4.14D-06 2.3 - - - Final RHF results - ------------------ - - Total SCF energy = -76.010746506588 - One-electron energy = -123.223542992382 - Two-electron energy = 37.924520142823 - Nuclear repulsion energy = 9.288276342971 - - Time for solution = 0.0s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - 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 - - Final eigenvalues - ----------------- - - 1 - 1 -20.5579 - 2 -1.3461 - 3 -0.7143 - 4 -0.5708 - 5 -0.4982 - 6 0.2130 - 7 0.3069 - 8 1.0317 - 9 1.1334 - 10 1.1680 - 11 1.1784 - 12 1.3851 - 13 1.4312 - 14 2.0206 - 15 2.0306 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.346117D+00 Symmetry=a1 - MO Center= -2.3D-17, 2.7D-35, 1.2D-01, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.475760 1 O s 6 0.435333 1 O s - 1 -0.209533 1 O s - - Vector 3 Occ=2.000000D+00 E=-7.142507D-01 Symmetry=b1 - MO Center= 6.9D-18, 1.6D-36, 1.6D-01, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.508910 1 O px 7 0.303875 1 O px - 16 -0.232449 2 H s 18 0.232449 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.707942D-01 Symmetry=a1 - MO Center= -8.7D-19, -1.5D-37, -1.2D-01, r^2= 6.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.557769 1 O pz 9 0.404862 1 O pz - 6 -0.325427 1 O s 2 -0.163642 1 O s - - Vector 5 Occ=2.000000D+00 E=-4.982082D-01 Symmetry=b2 - MO Center= -3.1D-68, -8.5D-36, -3.3D-02, r^2= 6.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.639267 1 O py 8 0.511835 1 O py - - Vector 6 Occ=0.000000D+00 E= 2.130138D-01 Symmetry=a1 - MO Center= 1.1D-16, -9.9D-36, 7.1D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.439803 1 O s 17 -1.051504 2 H s - 19 -1.051504 3 H s 9 0.502510 1 O pz - 5 0.211877 1 O pz - - Vector 7 Occ=0.000000D+00 E= 3.068600D-01 Symmetry=b1 - MO Center= 6.7D-16, -5.3D-51, 6.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.413256 2 H s 19 -1.413256 3 H s - 7 0.840764 1 O px 3 0.325680 1 O px - - Vector 8 Occ=0.000000D+00 E= 1.031681D+00 Symmetry=b1 - MO Center= -1.4D-17, -1.3D-51, 8.5D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.839457 2 H s 18 -0.839457 3 H s - 7 0.708736 1 O px 17 -0.420851 2 H s - 19 0.420851 3 H s 12 -0.344689 1 O dxz - - Vector 9 Occ=0.000000D+00 E= 1.133386D+00 Symmetry=a1 - MO Center= 4.5D-17, -1.2D-38, -1.9D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.584256 1 O s 2 -0.898641 1 O s - 9 -0.756011 1 O pz 16 0.517908 2 H s - 18 0.517908 3 H s 5 0.472923 1 O pz - 17 -0.436515 2 H s 19 -0.436515 3 H s - 13 -0.376006 1 O dyy 15 -0.317158 1 O dzz - - Vector 10 Occ=0.000000D+00 E= 1.168028D+00 Symmetry=b2 - MO Center= -2.5D-68, 9.2D-35, -5.0D-02, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.035878 1 O py 4 0.962972 1 O py - - Vector 11 Occ=0.000000D+00 E= 1.178433D+00 Symmetry=a1 - MO Center= -8.5D-17, 2.0D-35, 1.5D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.731898 1 O pz 16 -0.694059 2 H s - 18 -0.694059 3 H s 6 0.412123 1 O s - 17 0.368020 2 H s 19 0.368020 3 H s - 9 -0.315713 1 O pz 10 -0.249675 1 O dxx - - Vector 12 Occ=0.000000D+00 E= 1.385103D+00 Symmetry=b1 - MO Center= -1.1D-16, 0.0D+00, 1.6D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.540982 1 O px 3 -1.040308 1 O px - 17 0.934672 2 H s 19 -0.934672 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.431199D+00 Symmetry=a1 - MO Center= -2.1D-16, -7.6D-35, 4.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.637627 1 O s 2 -1.443438 1 O s - 9 1.158321 1 O pz 17 -0.812223 2 H s - 19 -0.812223 3 H s 10 -0.643896 1 O dxx - 5 -0.501224 1 O pz 15 -0.403624 1 O dzz - 16 -0.301247 2 H s 18 -0.301247 3 H s - - Vector 14 Occ=0.000000D+00 E= 2.020570D+00 Symmetry=a1 - MO Center= 1.2D-17, -4.2D-35, -1.0D-01, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.011296 1 O dzz 10 -0.564001 1 O dxx - 13 -0.385230 1 O dyy 6 -0.234052 1 O s - - Vector 15 Occ=0.000000D+00 E= 2.030583D+00 Symmetry=a2 - MO Center= -4.1D-68, 1.6D-34, -5.3D-02, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.732051 1 O dxy - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.02087408 - - moments of inertia (a.u.) - ------------------ - 2.102009201308 0.000000000000 0.000000000000 - 0.000000000000 6.195108130944 0.000000000000 - 0.000000000000 0.000000000000 4.093098929635 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.87 2.00 0.90 2.91 0.91 2.07 0.08 - 2 H 1 0.57 0.47 0.10 - 3 H 1 0.57 0.47 0.10 - - 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 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.865124 0.000000 1.163260 - - 2 2 0 0 -3.052347 0.000000 4.061319 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -5.357302 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -4.260285 0.000000 2.014136 - - - Parallel integral file used 4 records with 0 large values - - Line search: - step= 1.00 grad=-6.9D-08 hess= 3.0D-08 energy= -76.010747 mode=accept - new step= 1.00 predicted energy= -76.010747 - - -------- - Step 8 - -------- - - - Geometry "geometry" -> "h2o_c2v" - -------------------------------- - - 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 0.00000000 -0.05312975 - 2 H 1.0000 -0.75408400 0.00000000 0.52030449 - 3 H 1.0000 0.75408400 0.00000000 0.52030449 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 9.2882763430 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 1.1632604894 - - Symmetry information - -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 2 - - Symmetry unique atoms - - 1 2 - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1 10 - a2 1 - b1 5 - b2 3 - - - The SCF is already converged - - Total SCF energy = -76.010746506588 - - NWChem Gradients Module - ----------------------- - - - - wavefunction = RHF - - Using symmetry - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 -0.100401 0.000000 0.000000 -0.000041 - 2 H -1.425012 0.000000 0.983233 -0.000026 0.000000 0.000020 - 3 H 1.425012 0.000000 0.983233 0.000026 0.000000 0.000020 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.01 | - ---------------------------------------- - | WALL | 0.00 | 0.01 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -76.01074651 -3.9D-08 0.00003 0.00002 0.00018 0.00031 8.1 - ok ok ok ok - - Internal coordinate gradient before constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.94735 0.00003 - 2*Stretch OH2 3 1 0.94735 0.00003 - 3 Bend HOH 3 1 2 105.49851 0.00000 - - Internal coordinate gradient after constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.94735 0.00003 - 2*Stretch OH2 3 1 0.94735 0.00000 - 3 Bend HOH 3 1 2 105.49851 0.00000 - - - ---------------------- - Optimization converged - ---------------------- - - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -76.01074651 -3.9D-08 0.00003 0.00002 0.00018 0.00031 8.1 - ok ok ok ok - - Internal coordinate gradient before constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.94735 0.00003 - 2*Stretch OH2 3 1 0.94735 0.00003 - 3 Bend HOH 3 1 2 105.49851 0.00000 - - Internal coordinate gradient after constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.94735 0.00003 - 2*Stretch OH2 3 1 0.94735 0.00000 - 3 Bend HOH 3 1 2 105.49851 0.00000 - - - - Geometry "geometry" -> "h2o_c2v" - -------------------------------- - - 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 0.00000000 -0.05312975 - 2 H 1.0000 -0.75408400 0.00000000 0.52030449 - 3 H 1.0000 0.75408400 0.00000000 0.52030449 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 9.2882763430 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 1.1632604894 - - Symmetry information - -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 2 - - Symmetry unique atoms - - 1 2 - - - Final and change from initial internal coordinates - -------------------------------------------------- - - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Change - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.94735 -0.25265 - 2*Stretch OH2 3 1 0.94735 -0.25265 - 3 Bend HOH 3 1 2 105.49851 -2.50149 - - ============================================================================== - internuclear distances - ------------------------------------------------------------------------------ - center one | center two | atomic units | angstroms - ------------------------------------------------------------------------------ - 2 H | 1 O | 1.79023 | 0.94735 - 3 H | 1 O | 1.79023 | 0.94735 - ------------------------------------------------------------------------------ - number of included internuclear distances: 2 - ============================================================================== - - - - ============================================================================== - internuclear angles - ------------------------------------------------------------------------------ - center 1 | center 2 | center 3 | degrees - ------------------------------------------------------------------------------ - 2 H | 1 O | 3 H | 105.50 - ------------------------------------------------------------------------------ - number of included internuclear angles: 1 - ============================================================================== - - - - - Task times cpu: 1.4s wall: 4.4s - - - NWChem Input Module - ------------------- - - - - - NWChem Geometry Optimization - ---------------------------- - - - 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) = 20 - 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 = user - - - ------------------- - Energy Minimization - ------------------- - - - Names of Z-matrix variables - 1 OH1 2 OH2 3 HOH - - Variables with the same non-blank name are constrained to be equal - - - Number of frozen variables = 1 - Frozen variables = 2 - - Using old Hessian from previous optimization - - -------- - Step 0 - -------- - - - Geometry "geometry" -> "h2o_cs" - ------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.13347837 -0.02292327 0.00000000 - 2 H 1.0000 0.60712127 -0.83625726 0.00000000 - 3 H 1.0000 0.46070568 1.01964343 0.00000000 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 7.6606592457 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 3 - - Symmetry unique atoms - - 1 2 3 - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a' 15 - a" 4 - - - Forming initial guess at 8.1s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - - !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a" 5 a' - 6 a' 7 a' 8 a' 9 a' 10 a' - 11 a' 12 a' 13 a' 14 a' 15 a' - - - Starting SCF solution at 8.1s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -75.2220228129 2.25D+00 9.67D-01 2.4 - 2 -75.7227421018 1.65D+00 7.51D-01 2.4 - 3 -75.8675906091 1.06D+00 5.65D-01 2.4 - 4 -75.9346932866 3.80D-01 2.01D-01 2.4 - 5 -75.9489169106 1.47D-01 4.67D-02 2.4 - 6 -75.9507055972 4.34D-03 2.22D-03 2.5 - 7 -75.9507070997 1.41D-05 5.19D-06 2.5 - - - Final RHF results - ------------------ - - Total SCF energy = -75.950707099735 - One-electron energy = -120.231678071073 - Two-electron energy = 36.620311725633 - Nuclear repulsion energy = 7.660659245706 - - Time for solution = 0.1s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a' - 11 a" 12 a' 13 a' 14 a' 15 a" - - Final eigenvalues - ----------------- - - 1 - 1 -20.5927 - 2 -1.2647 - 3 -0.6207 - 4 -0.5287 - 5 -0.4888 - 6 0.1570 - 7 0.2478 - 8 0.9462 - 9 0.9913 - 10 1.1379 - 11 1.1683 - 12 1.3618 - 13 1.4066 - 14 2.0686 - 15 2.0711 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.264661D+00 Symmetry=a' - MO Center= -1.2D-02, -3.5D-02, 0.0D+00, r^2= 5.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.500309 1 O s 2 0.486677 1 O s - 1 -0.216150 1 O s - - Vector 3 Occ=2.000000D+00 E=-6.207344D-01 Symmetry=a' - MO Center= 1.1D-01, 3.4D-04, 0.0D+00, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.462603 1 O py 8 0.320460 1 O py - 16 -0.231371 2 H s 18 0.188563 3 H s - 17 -0.161153 2 H s 19 0.150180 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.287008D-01 Symmetry=a' - MO Center= -8.1D-02, 5.1D-02, 0.0D+00, r^2= 8.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.521715 1 O px 7 0.396740 1 O px - 6 -0.266728 1 O s 18 0.171439 3 H s - 19 0.167431 3 H s - - Vector 5 Occ=2.000000D+00 E=-4.887621D-01 Symmetry=a" - MO Center= -1.2D-01, -2.3D-02, 0.0D+00, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.646761 1 O pz 9 0.504077 1 O pz - - Vector 6 Occ=0.000000D+00 E= 1.570309D-01 Symmetry=a' - MO Center= 5.3D-01, 3.8D-01, 0.0D+00, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.983861 1 O s 19 -0.973582 3 H s - 17 -0.713160 2 H s 7 0.476630 1 O px - 3 0.270715 1 O px 8 0.172422 1 O py - - Vector 7 Occ=0.000000D+00 E= 2.477580D-01 Symmetry=a' - MO Center= 5.9D-01, -2.9D-01, 0.0D+00, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.249648 2 H s 19 -0.831774 3 H s - 8 0.721886 1 O py 4 0.365903 1 O py - 6 -0.290665 1 O s 7 -0.176868 1 O px - - Vector 8 Occ=0.000000D+00 E= 9.461980D-01 Symmetry=a' - MO Center= 4.2D-01, 9.8D-01, 0.0D+00, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -1.175256 3 H s 18 1.168097 3 H s - 6 0.555818 1 O s 2 -0.249170 1 O s - 11 0.216813 1 O dxy 4 -0.208199 1 O py - 3 -0.189248 1 O px - - Vector 9 Occ=0.000000D+00 E= 9.912633D-01 Symmetry=a' - MO Center= 5.0D-01, -7.3D-01, 0.0D+00, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.182748 2 H s 17 -1.036614 2 H s - 6 0.509973 1 O s 2 -0.270411 1 O s - 11 -0.266902 1 O dxy 3 -0.236975 1 O px - - Vector 10 Occ=0.000000D+00 E= 1.137934D+00 Symmetry=a' - MO Center= -6.3D-01, -5.4D-02, 0.0D+00, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.025560 1 O s 2 -1.013081 1 O s - 3 0.682278 1 O px 7 -0.607552 1 O px - 10 -0.366295 1 O dxx 13 -0.356332 1 O dyy - 15 -0.347868 1 O dzz 17 -0.244712 2 H s - 19 -0.241611 3 H s - - Vector 11 Occ=0.000000D+00 E= 1.168291D+00 Symmetry=a" - MO Center= -1.3D-01, -2.3D-02, 0.0D+00, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -1.039802 1 O pz 5 0.957989 1 O pz - - Vector 12 Occ=0.000000D+00 E= 1.361788D+00 Symmetry=a' - MO Center= -2.4D-01, -7.1D-02, 0.0D+00, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.452383 1 O py 4 -0.979910 1 O py - 17 0.588401 2 H s 19 -0.446791 3 H s - 11 -0.201501 1 O dxy 6 -0.193259 1 O s - 7 -0.175074 1 O px - - Vector 13 Occ=0.000000D+00 E= 1.406637D+00 Symmetry=a' - MO Center= 3.8D-01, 2.5D-02, 0.0D+00, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.699215 1 O s 2 -1.179319 1 O s - 7 1.120609 1 O px 3 -0.652908 1 O px - 17 -0.590769 2 H s 13 -0.582357 1 O dyy - 19 -0.411055 3 H s 10 -0.351797 1 O dxx - 18 -0.341372 3 H s 16 -0.302291 2 H s - - Vector 14 Occ=0.000000D+00 E= 2.068573D+00 Symmetry=a' - MO Center= -1.7D-01, -2.5D-02, 0.0D+00, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.993987 1 O dxx 13 -0.532500 1 O dyy - 15 -0.413170 1 O dzz 11 0.323672 1 O dxy - - Vector 15 Occ=0.000000D+00 E= 2.071064D+00 Symmetry=a" - MO Center= -1.3D-01, -1.9D-02, 0.0D+00, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.678058 1 O dyz 12 -0.428927 1 O dxz - - - center of mass - -------------- - x = -0.11109185 y = -0.01907866 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 6.282129656848 0.000000000000 0.000000000000 - 0.000000000000 2.885850305865 0.000000000000 - 0.000000000000 0.000000000000 9.167979962713 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.80 2.00 0.91 2.73 0.99 2.12 0.05 - 2 H 1 0.58 0.40 0.18 - 3 H 1 0.61 0.37 0.25 - - 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 0.882925 0.000000 0.000000 - 1 0 1 0 0.110390 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 - - 2 2 0 0 -4.546594 0.000000 2.583229 - 2 1 1 0 -0.109010 0.000000 -0.048124 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -2.624314 0.000000 6.225089 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -5.650775 0.000000 0.000000 - - - Parallel integral file used 4 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - - wavefunction = RHF - - Using symmetry - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.252238 -0.043319 0.000000 -0.119030 -0.033625 0.000000 - 2 H 1.147293 -1.580297 0.000000 0.062924 -0.086487 0.000000 - 3 H 0.870607 1.926847 0.000000 0.056106 0.120112 0.000000 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.01 | - ---------------------------------------- - | WALL | 0.00 | 0.02 | - ---------------------------------------- - -@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime -@ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -75.95070710 0.0D+00 0.10631 0.06183 0.00000 0.00000 8.6 - - - Internal coordinate gradient before constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 1.10000 0.10631 - 2*Stretch OH2 3 1 1.20000 0.13214 - 3 Bend HOH 3 1 2 108.00000 0.01287 - - Internal coordinate gradient after constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 1.10000 0.10631 - 2*Stretch OH2 3 1 1.20000 0.00000 - 3 Bend HOH 3 1 2 108.00000 0.01287 - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a' 15 - a" 4 - - - Forming initial guess at 8.6s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a' - 11 a" 12 a' 13 a' 14 a' 15 a" - - - Starting SCF solution at 8.6s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -75.9644396113 1.98D-01 7.85D-02 2.6 - 2 -75.9674036085 1.77D-02 8.32D-03 2.6 - 3 -75.9674467125 8.09D-05 2.76D-05 2.6 - - - Final RHF results - ------------------ - - Total SCF energy = -75.967446712467 - One-electron energy = -120.964508553878 - Two-electron energy = 36.926416650727 - Nuclear repulsion energy = 8.070645190684 - - Time for solution = 0.1s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a' - 11 a" 12 a' 13 a' 14 a' 15 a" - - Final eigenvalues - ----------------- - - 1 - 1 -20.5875 - 2 -1.2901 - 3 -0.6400 - 4 -0.5446 - 5 -0.4936 - 6 0.1646 - 7 0.2668 - 8 0.9370 - 9 1.0646 - 10 1.1371 - 11 1.1664 - 12 1.3556 - 13 1.4410 - 14 2.0438 - 15 2.0606 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.290131D+00 Symmetry=a' - MO Center= 1.1D-02, -9.4D-02, 0.0D+00, r^2= 5.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.482385 1 O s 6 0.482410 1 O s - 1 -0.213783 1 O s - - Vector 3 Occ=2.000000D+00 E=-6.399858D-01 Symmetry=a' - MO Center= 7.0D-02, -2.0D-02, 0.0D+00, r^2= 8.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.448567 1 O py 8 0.297944 1 O py - 16 -0.249708 2 H s 3 -0.218326 1 O px - 18 0.164722 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.445774D-01 Symmetry=a' - MO Center= -8.1D-02, 6.6D-02, 0.0D+00, r^2= 8.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.491966 1 O px 7 0.370552 1 O px - 6 -0.268137 1 O s 18 0.196836 3 H s - 19 0.185787 3 H s 4 0.182852 1 O py - - Vector 5 Occ=2.000000D+00 E=-4.936359D-01 Symmetry=a" - MO Center= -1.2D-01, -6.2D-02, 0.0D+00, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.645713 1 O pz 9 0.505088 1 O pz - - Vector 6 Occ=0.000000D+00 E= 1.645699D-01 Symmetry=a' - MO Center= 5.4D-01, 5.6D-01, 0.0D+00, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -1.066814 3 H s 6 0.990542 1 O s - 17 -0.596494 2 H s 7 0.460225 1 O px - 8 0.279852 1 O py 3 0.245493 1 O px - 4 0.179487 1 O py - - Vector 7 Occ=0.000000D+00 E= 2.668289D-01 Symmetry=a' - MO Center= 6.8D-01, -5.3D-01, 0.0D+00, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.511598 2 H s 19 -0.720918 3 H s - 8 0.687993 1 O py 6 -0.583650 1 O s - 4 0.327473 1 O py 7 -0.275590 1 O px - - Vector 8 Occ=0.000000D+00 E= 9.369614D-01 Symmetry=a' - MO Center= 3.8D-01, 8.3D-01, 0.0D+00, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -1.163970 3 H s 18 1.124186 3 H s - 6 0.527660 1 O s 16 -0.307192 2 H s - 17 0.288710 2 H s 11 0.255083 1 O dxy - 2 -0.217638 1 O s 4 -0.196921 1 O py - 3 -0.158027 1 O px 7 0.157542 1 O px - - Vector 9 Occ=0.000000D+00 E= 1.064610D+00 Symmetry=a' - MO Center= 4.1D-01, -4.2D-01, 0.0D+00, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.144935 2 H s 6 0.823554 1 O s - 17 -0.819335 2 H s 2 -0.489365 1 O s - 8 0.333592 1 O py 19 -0.299036 3 H s - 18 0.269960 3 H s 15 -0.243043 1 O dzz - 11 -0.229604 1 O dxy 3 -0.222573 1 O px - - Vector 10 Occ=0.000000D+00 E= 1.137067D+00 Symmetry=a' - MO Center= -6.2D-01, -1.2D-01, 0.0D+00, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.869227 1 O s 2 -0.922153 1 O s - 3 0.736696 1 O px 7 -0.618372 1 O px - 10 -0.352682 1 O dxx 13 -0.342341 1 O dyy - 15 -0.307231 1 O dzz 19 -0.189137 3 H s - - Vector 11 Occ=0.000000D+00 E= 1.166351D+00 Symmetry=a" - MO Center= -1.4D-01, -6.0D-02, 0.0D+00, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -1.039233 1 O pz 5 0.958686 1 O pz - - Vector 12 Occ=0.000000D+00 E= 1.355568D+00 Symmetry=a' - MO Center= -1.6D-01, -1.8D-01, 0.0D+00, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.433667 1 O py 4 -0.991571 1 O py - 17 0.818401 2 H s 6 -0.471321 1 O s - 19 -0.470118 3 H s 7 -0.235906 1 O px - 2 0.183826 1 O s - - Vector 13 Occ=0.000000D+00 E= 1.440958D+00 Symmetry=a' - MO Center= 3.6D-01, -5.1D-03, 0.0D+00, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.888184 1 O s 2 -1.214246 1 O s - 7 1.190782 1 O px 17 -0.741330 2 H s - 3 -0.607324 1 O px 13 -0.597649 1 O dyy - 18 -0.414856 3 H s 10 -0.378632 1 O dxx - 19 -0.353286 3 H s 16 -0.341496 2 H s - - Vector 14 Occ=0.000000D+00 E= 2.043835D+00 Symmetry=a' - MO Center= -1.8D-01, -6.2D-02, 0.0D+00, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.965871 1 O dxx 13 -0.617037 1 O dyy - 11 0.420499 1 O dxy 15 -0.301517 1 O dzz - - Vector 15 Occ=0.000000D+00 E= 2.060604D+00 Symmetry=a" - MO Center= -1.4D-01, -5.2D-02, 0.0D+00, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.535881 1 O dyz 12 -0.800177 1 O dxz - - - center of mass - -------------- - x = -0.12002019 y = -0.07866141 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 5.447670711784 -0.408469970328 0.000000000000 - -0.408469970328 2.941403764343 0.000000000000 - 0.000000000000 0.000000000000 8.389074476127 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.81 2.00 0.91 2.77 0.98 2.09 0.06 - 2 H 1 0.57 0.45 0.12 - 3 H 1 0.62 0.37 0.25 - - 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 0.912658 0.000000 -0.075107 - 1 0 1 0 0.148235 0.000000 -0.501220 - 1 0 0 1 0.000000 0.000000 0.000000 - - 2 2 0 0 -4.435243 0.000000 2.631717 - 2 1 1 0 -0.041674 0.000000 0.336157 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -2.950180 0.000000 5.412002 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -5.578285 0.000000 0.000000 - - - Parallel integral file used 4 records with 0 large values - - Line search: - step= 1.00 grad=-2.3D-02 hess= 6.0D-03 energy= -75.967447 mode=downhill - new step= 1.90 predicted energy= -75.972315 - - -------- - Step 1 - -------- - - - Geometry "geometry" -> "h2o_cs" - ------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.13872211 -0.09573460 0.00000000 - 2 H 1.0000 0.57192797 -0.66323932 0.00000000 - 3 H 1.0000 0.50114272 0.91943682 0.00000000 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 8.5168313009 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0693646753 -0.9631541548 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 3 - - Symmetry unique atoms - - 1 2 3 - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a' 15 - a" 4 - - - Forming initial guess at 8.9s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a' - 11 a" 12 a' 13 a' 14 a' 15 a" - - - Starting SCF solution at 8.9s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -75.9637191154 2.12D-01 8.46D-02 2.6 - 2 -75.9669410973 1.85D-02 8.89D-03 2.7 - 3 -75.9669863054 9.00D-05 3.81D-05 2.7 - - - Final RHF results - ------------------ - - Total SCF energy = -75.966986305370 - One-electron energy = -121.733194230294 - Two-electron energy = 37.249376623997 - Nuclear repulsion energy = 8.516831300927 - - Time for solution = 0.0s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a" - 11 a' 12 a' 13 a' 14 a' 15 a" - - Final eigenvalues - ----------------- - - 1 - 1 -20.5812 - 2 -1.3209 - 3 -0.6591 - 4 -0.5573 - 5 -0.4988 - 6 0.1658 - 7 0.2843 - 8 0.9248 - 9 1.1168 - 10 1.1648 - 11 1.1668 - 12 1.3714 - 13 1.4698 - 14 2.0199 - 15 2.0484 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.320863D+00 Symmetry=a' - MO Center= 4.2D-02, -1.5D-01, 0.0D+00, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.478188 1 O s 6 0.457784 1 O s - 1 -0.211329 1 O s 16 0.157353 2 H s - - Vector 3 Occ=2.000000D+00 E=-6.590895D-01 Symmetry=a' - MO Center= 1.3D-02, -2.8D-02, 0.0D+00, r^2= 7.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.424506 1 O py 3 -0.296441 1 O px - 8 0.269002 1 O py 16 -0.260223 2 H s - 6 0.213992 1 O s 7 -0.169955 1 O px - - Vector 4 Occ=2.000000D+00 E=-5.572547D-01 Symmetry=a' - MO Center= -6.2D-02, 6.4D-02, 0.0D+00, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.452362 1 O px 7 0.339643 1 O px - 6 -0.258555 1 O s 4 0.246703 1 O py - 18 0.215822 3 H s 19 0.199558 3 H s - 8 0.191173 1 O py - - Vector 5 Occ=2.000000D+00 E=-4.987904D-01 Symmetry=a" - MO Center= -1.2D-01, -9.8D-02, 0.0D+00, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.645298 1 O pz 9 0.505378 1 O pz - - Vector 6 Occ=0.000000D+00 E= 1.658286D-01 Symmetry=a' - MO Center= 5.5D-01, 6.2D-01, 0.0D+00, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.101473 3 H s 6 -0.983161 1 O s - 17 0.526680 2 H s 7 -0.437740 1 O px - 8 -0.345572 1 O py 3 -0.222560 1 O px - 4 -0.221814 1 O py - - Vector 7 Occ=0.000000D+00 E= 2.843107D-01 Symmetry=a' - MO Center= 7.5D-01, -6.2D-01, 0.0D+00, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.737436 2 H s 6 -0.827560 1 O s - 19 -0.688732 3 H s 8 0.654338 1 O py - 7 -0.341770 1 O px 4 0.292353 1 O py - - Vector 8 Occ=0.000000D+00 E= 9.247728D-01 Symmetry=a' - MO Center= 3.7D-01, 7.8D-01, 0.0D+00, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -1.159280 3 H s 18 1.099510 3 H s - 6 0.585952 1 O s 16 -0.354347 2 H s - 17 0.253947 2 H s 7 0.245368 1 O px - 11 0.240267 1 O dxy 2 -0.218830 1 O s - 3 -0.171629 1 O px 4 -0.170599 1 O py - - Vector 9 Occ=0.000000D+00 E= 1.116843D+00 Symmetry=a' - MO Center= -3.5D-01, 5.4D-02, 0.0D+00, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.801580 1 O s 2 -0.992851 1 O s - 16 0.667870 2 H s 7 -0.650594 1 O px - 17 -0.453864 2 H s 19 -0.417960 3 H s - 15 -0.393675 1 O dzz 3 0.379878 1 O px - 8 0.356972 1 O py 10 -0.312061 1 O dxx - - Vector 10 Occ=0.000000D+00 E= 1.164803D+00 Symmetry=a" - MO Center= -1.3D-01, -9.5D-02, 0.0D+00, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -1.039044 1 O pz 5 0.958936 1 O pz - - Vector 11 Occ=0.000000D+00 E= 1.166824D+00 Symmetry=a' - MO Center= -4.3D-02, -4.4D-01, 0.0D+00, r^2= 9.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.888404 2 H s 6 -0.731403 1 O s - 3 -0.694668 1 O px 8 0.572941 1 O py - 17 -0.246104 2 H s 7 0.238697 1 O px - 2 0.233580 1 O s 11 -0.218638 1 O dxy - 19 -0.205216 3 H s 4 -0.198440 1 O py - - Vector 12 Occ=0.000000D+00 E= 1.371358D+00 Symmetry=a' - MO Center= -3.2D-04, -3.2D-01, 0.0D+00, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.323348 1 O py 17 1.075279 2 H s - 4 -0.966652 1 O py 6 -0.787091 1 O s - 19 -0.452537 3 H s 2 0.341090 1 O s - 16 -0.301412 2 H s 7 -0.292969 1 O px - 3 0.253587 1 O px 15 0.158106 1 O dzz - - Vector 13 Occ=0.000000D+00 E= 1.469781D+00 Symmetry=a' - MO Center= 3.3D-01, -2.8D-02, 0.0D+00, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.078657 1 O s 7 1.254809 1 O px - 2 -1.239946 1 O s 17 -0.897159 2 H s - 13 -0.597214 1 O dyy 3 -0.546092 1 O px - 18 -0.480498 3 H s 10 -0.410574 1 O dxx - 16 -0.393301 2 H s 19 -0.289897 3 H s - - Vector 14 Occ=0.000000D+00 E= 2.019860D+00 Symmetry=a' - MO Center= -1.8D-01, -9.6D-02, 0.0D+00, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.914976 1 O dxx 13 -0.687537 1 O dyy - 11 0.541923 1 O dxy 15 -0.190176 1 O dzz - - Vector 15 Occ=0.000000D+00 E= 2.048373D+00 Symmetry=a" - MO Center= -1.5D-01, -8.4D-02, 0.0D+00, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.314001 1 O dyz 12 -1.127612 1 O dxz - - - center of mass - -------------- - x = -0.11933760 y = -0.13357398 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.827782710171 -0.764589139210 0.000000000000 - -0.764589139210 2.923799061061 0.000000000000 - 0.000000000000 0.000000000000 7.751581771231 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.81 2.00 0.92 2.81 0.96 2.06 0.07 - 2 H 1 0.56 0.49 0.07 - 3 H 1 0.63 0.37 0.26 - - 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 0.929730 0.000000 -0.069365 - 1 0 1 0 0.187676 0.000000 -0.963154 - 1 0 0 1 0.000000 0.000000 0.000000 - - 2 2 0 0 -4.336782 0.000000 2.614720 - 2 1 1 0 0.016346 0.000000 0.670246 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -3.204600 0.000000 4.851546 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -5.508833 0.000000 0.000000 - - - Parallel integral file used 4 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - - wavefunction = RHF - - Using symmetry - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.262147 -0.180912 0.000000 -0.037865 -0.147140 0.000000 - 2 H 1.080787 -1.253341 0.000000 -0.037110 0.042754 0.000000 - 3 H 0.947022 1.737484 0.000000 0.074975 0.104385 0.000000 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.02 | - ---------------------------------------- - | WALL | 0.00 | 0.02 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -75.96698631 -1.6D-02 0.05568 0.03259 0.13838 0.32771 9.2 - - - Internal coordinate gradient before constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.90944 -0.05568 - 2*Stretch OH2 3 1 1.20000 0.12829 - 3 Bend HOH 3 1 2 96.38653 -0.00932 - - Internal coordinate gradient after constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.90944 -0.05568 - 2*Stretch OH2 3 1 1.20000 0.00000 - 3 Bend HOH 3 1 2 96.38653 -0.00932 - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a' 15 - a" 4 - - - Forming initial guess at 9.2s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a" - 11 a' 12 a' 13 a' 14 a' 15 a" - - - Starting SCF solution at 9.2s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -75.9673746418 1.61D-01 6.29D-02 2.7 - 2 -75.9691915857 1.35D-02 6.80D-03 2.7 - 3 -75.9692154213 7.47D-05 3.41D-05 2.8 - - - Final RHF results - ------------------ - - Total SCF energy = -75.969215421330 - One-electron energy = -121.167655249553 - Two-electron energy = 37.013958663441 - Nuclear repulsion energy = 8.184481164782 - - Time for solution = 0.0s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a' - 11 a" 12 a' 13 a' 14 a' 15 a" - - Final eigenvalues - ----------------- - - 1 - 1 -20.5853 - 2 -1.2971 - 3 -0.6463 - 4 -0.5467 - 5 -0.4945 - 6 0.1654 - 7 0.2721 - 8 0.9353 - 9 1.0841 - 10 1.1394 - 11 1.1663 - 12 1.3585 - 13 1.4446 - 14 2.0394 - 15 2.0572 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.297145D+00 Symmetry=a' - MO Center= 2.2D-02, -1.1D-01, 0.0D+00, r^2= 5.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.481339 1 O s 6 0.476585 1 O s - 1 -0.213172 1 O s - - Vector 3 Occ=2.000000D+00 E=-6.462771D-01 Symmetry=a' - MO Center= 6.1D-02, -1.9D-02, 0.0D+00, r^2= 8.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.444910 1 O py 8 0.291964 1 O py - 16 -0.252573 2 H s 3 -0.234668 1 O px - 18 0.160889 3 H s 6 0.160025 1 O s - - Vector 4 Occ=2.000000D+00 E=-5.466854D-01 Symmetry=a' - MO Center= -7.6D-02, 6.5D-02, 0.0D+00, r^2= 8.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.486286 1 O px 7 0.366007 1 O px - 6 -0.266666 1 O s 18 0.200338 3 H s - 4 0.195058 1 O py 19 0.188143 3 H s - 8 0.154034 1 O py - - Vector 5 Occ=2.000000D+00 E=-4.945107D-01 Symmetry=a" - MO Center= -1.2D-01, -7.1D-02, 0.0D+00, r^2= 6.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.645372 1 O pz 9 0.505424 1 O pz - - Vector 6 Occ=0.000000D+00 E= 1.653563D-01 Symmetry=a' - MO Center= 5.4D-01, 5.9D-01, 0.0D+00, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -1.080600 3 H s 6 0.991597 1 O s - 17 -0.575329 2 H s 7 0.452251 1 O px - 8 0.298863 1 O py 3 0.238379 1 O px - 4 0.191550 1 O py - - Vector 7 Occ=0.000000D+00 E= 2.721482D-01 Symmetry=a' - MO Center= 7.0D-01, -5.7D-01, 0.0D+00, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.573157 2 H s 19 -0.704515 3 H s - 8 0.682659 1 O py 6 -0.652124 1 O s - 4 0.317831 1 O py 7 -0.292471 1 O px - - Vector 8 Occ=0.000000D+00 E= 9.352551D-01 Symmetry=a' - MO Center= 3.8D-01, 8.3D-01, 0.0D+00, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -1.163458 3 H s 18 1.122830 3 H s - 6 0.544329 1 O s 16 -0.305294 2 H s - 17 0.270517 2 H s 11 0.250222 1 O dxy - 2 -0.220961 1 O s 4 -0.192569 1 O py - 7 0.173323 1 O px 3 -0.162234 1 O px - - Vector 9 Occ=0.000000D+00 E= 1.084064D+00 Symmetry=a' - MO Center= 3.3D-01, -3.3D-01, 0.0D+00, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.126887 2 H s 6 0.965831 1 O s - 17 -0.755586 2 H s 2 -0.580571 1 O s - 8 0.398457 1 O py 19 -0.333643 3 H s - 15 -0.276352 1 O dzz 18 0.264747 3 H s - 7 -0.261612 1 O px 11 -0.228523 1 O dxy - - Vector 10 Occ=0.000000D+00 E= 1.139394D+00 Symmetry=a' - MO Center= -5.8D-01, -1.8D-01, 0.0D+00, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.756506 1 O s 2 -0.851663 1 O s - 3 0.763815 1 O px 7 -0.602603 1 O px - 10 -0.339252 1 O dxx 13 -0.330964 1 O dyy - 15 -0.274475 1 O dzz 16 -0.262401 2 H s - 19 -0.151123 3 H s - - Vector 11 Occ=0.000000D+00 E= 1.166268D+00 Symmetry=a" - MO Center= -1.3D-01, -6.9D-02, 0.0D+00, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -1.039061 1 O pz 5 0.958910 1 O pz - - Vector 12 Occ=0.000000D+00 E= 1.358480D+00 Symmetry=a' - MO Center= -1.2D-01, -2.1D-01, 0.0D+00, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.424012 1 O py 4 -0.992292 1 O py - 17 0.879226 2 H s 6 -0.537627 1 O s - 19 -0.471113 3 H s 7 -0.242367 1 O px - 2 0.213952 1 O s 3 0.156586 1 O px - - Vector 13 Occ=0.000000D+00 E= 1.444612D+00 Symmetry=a' - MO Center= 3.6D-01, -1.5D-02, 0.0D+00, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.953915 1 O s 2 -1.230892 1 O s - 7 1.199868 1 O px 17 -0.792733 2 H s - 13 -0.601307 1 O dyy 3 -0.594954 1 O px - 18 -0.422803 3 H s 10 -0.382902 1 O dxx - 16 -0.341255 2 H s 19 -0.341759 3 H s - - Vector 14 Occ=0.000000D+00 E= 2.039389D+00 Symmetry=a' - MO Center= -1.8D-01, -7.0D-02, 0.0D+00, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.961114 1 O dxx 13 -0.623184 1 O dyy - 11 0.438408 1 O dxy 15 -0.290613 1 O dzz - 6 -0.152641 1 O s - - Vector 15 Occ=0.000000D+00 E= 2.057232D+00 Symmetry=a" - MO Center= -1.4D-01, -5.9D-02, 0.0D+00, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.500674 1 O dyz 12 -0.864287 1 O dxz - - - center of mass - -------------- - x = -0.11353912 y = -0.09175903 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 5.329106874557 -0.492672147760 0.000000000000 - -0.492672147760 2.884229163328 0.000000000000 - 0.000000000000 0.000000000000 8.213336037886 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.81 2.00 0.91 2.78 0.97 2.09 0.06 - 2 H 1 0.56 0.46 0.11 - 3 H 1 0.62 0.37 0.25 - - 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 0.912068 0.000000 -0.020587 - 1 0 1 0 0.157879 0.000000 -0.611400 - 1 0 0 1 0.000000 0.000000 0.000000 - - 2 2 0 0 -4.418714 0.000000 2.579699 - 2 1 1 0 -0.027255 0.000000 0.412603 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -2.983553 0.000000 5.303824 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -5.559281 0.000000 0.000000 - - - Parallel integral file used 4 records with 0 large values - - Line search: - step= 1.00 grad=-8.4D-03 hess= 6.2D-03 energy= -75.969215 mode=downhill - new step= 0.68 predicted energy= -75.969844 - - -------- - Step 2 - -------- - - - Geometry "geometry" -> "h2o_cs" - ------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.13662065 -0.07755136 0.00000000 - 2 H 1.0000 0.57992407 -0.70719321 0.00000000 - 3 H 1.0000 0.49104516 0.94520747 0.00000000 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 8.2857414744 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0415663318 -0.7226248970 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 3 - - Symmetry unique atoms - - 1 2 3 - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a' 15 - a" 4 - - - Forming initial guess at 9.4s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a' - 11 a" 12 a' 13 a' 14 a' 15 a" - - - Starting SCF solution at 9.5s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -75.9695542930 4.94D-02 1.95D-02 2.8 - 2 -75.9697298447 1.01D-03 5.49D-04 2.8 - 3 -75.9697299834 6.58D-06 3.09D-06 2.8 - - - Final RHF results - ------------------ - - Total SCF energy = -75.969729983361 - One-electron energy = -121.341722953137 - Two-electron energy = 37.086251495385 - Nuclear repulsion energy = 8.285741474391 - - Time for solution = 0.1s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a' - 11 a" 12 a' 13 a' 14 a' 15 a" - - Final eigenvalues - ----------------- - - 1 - 1 -20.5841 - 2 -1.3042 - 3 -0.6503 - 4 -0.5502 - 5 -0.4958 - 6 0.1658 - 7 0.2761 - 8 0.9320 - 9 1.0999 - 10 1.1426 - 11 1.1658 - 12 1.3606 - 13 1.4530 - 14 2.0331 - 15 2.0546 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.304229D+00 Symmetry=a' - MO Center= 2.8D-02, -1.2D-01, 0.0D+00, r^2= 5.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.480361 1 O s 6 0.471130 1 O s - 1 -0.212597 1 O s - - Vector 3 Occ=2.000000D+00 E=-6.503110D-01 Symmetry=a' - MO Center= 4.7D-02, -2.2D-02, 0.0D+00, r^2= 8.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.439312 1 O py 8 0.285218 1 O py - 3 -0.254492 1 O px 16 -0.255342 2 H s - 6 0.177108 1 O s 18 0.154991 3 H s - 7 -0.150031 1 O px - - Vector 4 Occ=2.000000D+00 E=-5.501769D-01 Symmetry=a' - MO Center= -7.3D-02, 6.5D-02, 0.0D+00, r^2= 8.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.476409 1 O px 7 0.358112 1 O px - 6 -0.264799 1 O s 4 0.211418 1 O py - 18 0.205475 3 H s 19 0.191882 3 H s - 8 0.165996 1 O py - - Vector 5 Occ=2.000000D+00 E=-4.958375D-01 Symmetry=a" - MO Center= -1.2D-01, -7.9D-02, 0.0D+00, r^2= 6.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.645312 1 O pz 9 0.505451 1 O pz - - Vector 6 Occ=0.000000D+00 E= 1.657962D-01 Symmetry=a' - MO Center= 5.4D-01, 6.0D-01, 0.0D+00, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.089487 3 H s 6 -0.988927 1 O s - 17 0.557382 2 H s 7 -0.447985 1 O px - 8 -0.315273 1 O py 3 -0.233327 1 O px - 4 -0.202095 1 O py - - Vector 7 Occ=0.000000D+00 E= 2.760725D-01 Symmetry=a' - MO Center= 7.1D-01, -5.9D-01, 0.0D+00, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.625490 2 H s 6 -0.709088 1 O s - 19 -0.695229 3 H s 8 0.673573 1 O py - 4 0.309469 1 O py 7 -0.309338 1 O px - - Vector 8 Occ=0.000000D+00 E= 9.320310D-01 Symmetry=a' - MO Center= 3.8D-01, 8.1D-01, 0.0D+00, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -1.161516 3 H s 18 1.114635 3 H s - 6 0.555466 1 O s 16 -0.325696 2 H s - 17 0.270517 2 H s 11 0.248526 1 O dxy - 2 -0.219814 1 O s 7 0.195281 1 O px - 4 -0.185301 1 O py 3 -0.164052 1 O px - - Vector 9 Occ=0.000000D+00 E= 1.099927D+00 Symmetry=a' - MO Center= 1.8D-01, -1.9D-01, 0.0D+00, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.252727 1 O s 16 1.052818 2 H s - 2 -0.733996 1 O s 17 -0.687130 2 H s - 8 0.434430 1 O py 19 -0.390151 3 H s - 7 -0.387315 1 O px 15 -0.327935 1 O dzz - 18 0.270471 3 H s 11 -0.206186 1 O dxy - - Vector 10 Occ=0.000000D+00 E= 1.142632D+00 Symmetry=a' - MO Center= -4.7D-01, -2.8D-01, 0.0D+00, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.543768 1 O s 3 0.784013 1 O px - 2 -0.720733 1 O s 7 -0.542621 1 O px - 16 -0.455366 2 H s 10 -0.312184 1 O dxx - 13 -0.305012 1 O dyy 8 -0.223845 1 O py - 15 -0.214443 1 O dzz - - Vector 11 Occ=0.000000D+00 E= 1.165790D+00 Symmetry=a" - MO Center= -1.3D-01, -7.7D-02, 0.0D+00, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -1.039033 1 O pz 5 0.958945 1 O pz - - Vector 12 Occ=0.000000D+00 E= 1.360617D+00 Symmetry=a' - MO Center= -9.2D-02, -2.4D-01, 0.0D+00, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.401991 1 O py 4 -0.989102 1 O py - 17 0.939599 2 H s 6 -0.611936 1 O s - 19 -0.469686 3 H s 7 -0.257757 1 O px - 2 0.249666 1 O s 3 0.180721 1 O px - 16 -0.161534 2 H s - - Vector 13 Occ=0.000000D+00 E= 1.452952D+00 Symmetry=a' - MO Center= 3.5D-01, -2.0D-02, 0.0D+00, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.993446 1 O s 2 -1.234733 1 O s - 7 1.217834 1 O px 17 -0.825643 2 H s - 13 -0.601400 1 O dyy 3 -0.581249 1 O px - 18 -0.441428 3 H s 10 -0.390868 1 O dxx - 16 -0.356413 2 H s 19 -0.325750 3 H s - - Vector 14 Occ=0.000000D+00 E= 2.033076D+00 Symmetry=a' - MO Center= -1.8D-01, -7.8D-02, 0.0D+00, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.948697 1 O dxx 13 -0.644412 1 O dyy - 11 0.469056 1 O dxy 15 -0.259320 1 O dzz - - Vector 15 Occ=0.000000D+00 E= 2.054564D+00 Symmetry=a" - MO Center= -1.4D-01, -6.7D-02, 0.0D+00, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.446991 1 O dyz 12 -0.951299 1 O dxz - - - center of mass - -------------- - x = -0.11603306 y = -0.10498097 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 5.160389840856 -0.580212263676 0.000000000000 - -0.580212263676 2.901847955461 0.000000000000 - 0.000000000000 0.000000000000 8.062237796316 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.81 2.00 0.91 2.79 0.97 2.08 0.06 - 2 H 1 0.56 0.47 0.10 - 3 H 1 0.63 0.37 0.26 - - 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 0.918377 0.000000 -0.041566 - 1 0 1 0 0.167009 0.000000 -0.722625 - 1 0 0 1 0.000000 0.000000 0.000000 - - 2 2 0 0 -4.392365 0.000000 2.595303 - 2 1 1 0 -0.013115 0.000000 0.495600 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -3.056918 0.000000 5.148236 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -5.543391 0.000000 0.000000 - - - Parallel integral file used 4 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - - wavefunction = RHF - - Using symmetry - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.258176 -0.146551 0.000000 -0.073989 -0.109587 0.000000 - 2 H 1.095898 -1.336401 0.000000 0.004172 -0.000055 0.000000 - 3 H 0.927941 1.786183 0.000000 0.069817 0.109642 0.000000 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.01 | - ---------------------------------------- - | WALL | 0.00 | 0.02 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -75.96972998 -2.7D-03 0.00317 0.00236 0.03552 0.08406 9.7 - - - Internal coordinate gradient before constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.95388 0.00317 - 2*Stretch OH2 3 1 1.20000 0.12997 - 3 Bend HOH 3 1 2 99.76902 -0.00259 - - Internal coordinate gradient after constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.95388 0.00317 - 2*Stretch OH2 3 1 1.20000 0.00000 - 3 Bend HOH 3 1 2 99.76902 -0.00259 - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a' 15 - a" 4 - - - Forming initial guess at 9.8s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a' - 11 a" 12 a' 13 a' 14 a' 15 a" - - - Starting SCF solution at 9.8s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -75.9697751050 1.96D-02 9.09D-03 2.9 - 2 -75.9698055576 8.67D-05 3.26D-05 2.9 - - - Final RHF results - ------------------ - - Total SCF energy = -75.969805557589 - One-electron energy = -121.367710690719 - Two-electron energy = 37.101333070334 - Nuclear repulsion energy = 8.296572062795 - - Time for solution = 0.0s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a' - 11 a" 12 a' 13 a' 14 a' 15 a" - - Final eigenvalues - ----------------- - - 1 - 1 -20.5827 - 2 -1.3039 - 3 -0.6529 - 4 -0.5478 - 5 -0.4952 - 6 0.1659 - 7 0.2772 - 8 0.9344 - 9 1.1004 - 10 1.1443 - 11 1.1664 - 12 1.3633 - 13 1.4456 - 14 2.0363 - 15 2.0538 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.303942D+00 Symmetry=a' - MO Center= 3.4D-02, -1.2D-01, 0.0D+00, r^2= 5.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.480412 1 O s 6 0.470568 1 O s - 1 -0.212620 1 O s - - Vector 3 Occ=2.000000D+00 E=-6.529416D-01 Symmetry=a' - MO Center= 5.5D-02, -1.6D-02, 0.0D+00, r^2= 8.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.442339 1 O py 8 0.286816 1 O py - 16 -0.254529 2 H s 3 -0.246404 1 O px - 6 0.174036 1 O s 18 0.158938 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.477869D-01 Symmetry=a' - MO Center= -7.2D-02, 6.1D-02, 0.0D+00, r^2= 8.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.482977 1 O px 7 0.363440 1 O px - 6 -0.265266 1 O s 4 0.203260 1 O py - 18 0.202102 3 H s 19 0.189123 3 H s - 8 0.160777 1 O py - - Vector 5 Occ=2.000000D+00 E=-4.951602D-01 Symmetry=a" - MO Center= -1.1D-01, -7.9D-02, 0.0D+00, r^2= 6.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.645016 1 O pz 9 0.505778 1 O pz - - Vector 6 Occ=0.000000D+00 E= 1.659052D-01 Symmetry=a' - MO Center= 5.4D-01, 6.1D-01, 0.0D+00, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -1.091548 3 H s 6 0.993891 1 O s - 17 -0.558711 2 H s 7 0.443210 1 O px - 8 0.314630 1 O py 3 0.231335 1 O px - 4 0.201438 1 O py - - Vector 7 Occ=0.000000D+00 E= 2.772222D-01 Symmetry=a' - MO Center= 7.1D-01, -6.0D-01, 0.0D+00, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.630013 2 H s 6 -0.715578 1 O s - 19 -0.691888 3 H s 8 0.679416 1 O py - 4 0.308877 1 O py 7 -0.305522 1 O px - - Vector 8 Occ=0.000000D+00 E= 9.343844D-01 Symmetry=a' - MO Center= 3.8D-01, 8.3D-01, 0.0D+00, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -1.163182 3 H s 18 1.124570 3 H s - 6 0.561120 1 O s 16 -0.293134 2 H s - 17 0.244883 2 H s 11 0.243567 1 O dxy - 2 -0.225189 1 O s 4 -0.190666 1 O py - 7 0.184987 1 O px 3 -0.167046 1 O px - - Vector 9 Occ=0.000000D+00 E= 1.100376D+00 Symmetry=a' - MO Center= 1.8D-01, -2.1D-01, 0.0D+00, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.177160 1 O s 16 1.070921 2 H s - 2 -0.702761 1 O s 17 -0.675111 2 H s - 8 0.447753 1 O py 7 -0.406032 1 O px - 19 -0.364408 3 H s 15 -0.316837 1 O dzz - 18 0.246326 3 H s 11 -0.217345 1 O dxy - - Vector 10 Occ=0.000000D+00 E= 1.144333D+00 Symmetry=a' - MO Center= -4.7D-01, -2.8D-01, 0.0D+00, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.563171 1 O s 3 0.782930 1 O px - 2 -0.727975 1 O s 7 -0.545933 1 O px - 16 -0.450337 2 H s 10 -0.311149 1 O dxx - 13 -0.307990 1 O dyy 8 -0.221366 1 O py - 15 -0.217853 1 O dzz - - Vector 11 Occ=0.000000D+00 E= 1.166370D+00 Symmetry=a" - MO Center= -1.2D-01, -7.6D-02, 0.0D+00, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -1.038886 1 O pz 5 0.959142 1 O pz - - Vector 12 Occ=0.000000D+00 E= 1.363307D+00 Symmetry=a' - MO Center= -8.8D-02, -2.4D-01, 0.0D+00, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.411051 1 O py 4 -0.992074 1 O py - 17 0.933121 2 H s 6 -0.585235 1 O s - 19 -0.470205 3 H s 7 -0.240405 1 O px - 2 0.237981 1 O s 3 0.169019 1 O px - 16 -0.161639 2 H s - - Vector 13 Occ=0.000000D+00 E= 1.445631D+00 Symmetry=a' - MO Center= 3.7D-01, -2.8D-02, 0.0D+00, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.028421 1 O s 2 -1.252595 1 O s - 7 1.203499 1 O px 17 -0.851276 2 H s - 13 -0.605587 1 O dyy 3 -0.584123 1 O px - 18 -0.424059 3 H s 10 -0.385067 1 O dxx - 16 -0.333251 2 H s 19 -0.332325 3 H s - - Vector 14 Occ=0.000000D+00 E= 2.036272D+00 Symmetry=a' - MO Center= -1.7D-01, -7.7D-02, 0.0D+00, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.959279 1 O dxx 13 -0.620707 1 O dyy - 11 0.452698 1 O dxy 15 -0.290468 1 O dzz - 6 -0.158389 1 O s - - Vector 15 Occ=0.000000D+00 E= 2.053777D+00 Symmetry=a" - MO Center= -1.3D-01, -6.6D-02, 0.0D+00, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.476781 1 O dyz 12 -0.904415 1 O dxz - - - center of mass - -------------- - x = -0.10309356 y = -0.10382189 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 5.258572816995 -0.558687876959 0.000000000000 - -0.558687876959 2.796617846239 0.000000000000 - 0.000000000000 0.000000000000 8.055190663235 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.81 2.00 0.91 2.80 0.97 2.08 0.06 - 2 H 1 0.56 0.47 0.09 - 3 H 1 0.62 0.37 0.25 - - 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 0.907312 0.000000 0.067283 - 1 0 1 0 0.168191 0.000000 -0.712874 - 1 0 0 1 0.000000 0.000000 0.000000 - - 2 2 0 0 -4.408641 0.000000 2.501512 - 2 1 1 0 -0.016886 0.000000 0.468428 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -2.991978 0.000000 5.244530 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -5.540926 0.000000 0.000000 - - - Parallel integral file used 4 records with 0 large values - - Line search: - step= 1.00 grad=-1.6D-04 hess= 8.0D-05 energy= -75.969806 mode=accept - new step= 1.00 predicted energy= -75.969806 - - -------- - Step 3 - -------- - - - Geometry "geometry" -> "h2o_cs" - ------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.12839200 -0.07681427 0.00000000 - 2 H 1.0000 0.57558525 -0.71600637 0.00000000 - 3 H 1.0000 0.48715533 0.95328354 0.00000000 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 8.2965720628 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0672829490 -0.7128744851 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 3 - - Symmetry unique atoms - - 1 2 3 - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a' 15 - a" 4 - - - The SCF is already converged - - Total SCF energy = -75.969805557589 - - NWChem Gradients Module - ----------------------- - - - - wavefunction = RHF - - Using symmetry - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.242626 -0.145158 0.000000 -0.067118 -0.112037 0.000000 - 2 H 1.087698 -1.353056 0.000000 0.000121 -0.000250 0.000000 - 3 H 0.920590 1.801445 0.000000 0.066996 0.112286 0.000000 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.01 | - ---------------------------------------- - | WALL | 0.00 | 0.02 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -75.96980556 -7.6D-05 0.00026 0.00016 0.00981 0.01646 10.0 - ok ok - - Internal coordinate gradient before constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.95087 0.00026 - 2*Stretch OH2 3 1 1.20000 0.13076 - 3 Bend HOH 3 1 2 101.37765 0.00010 - - Internal coordinate gradient after constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.95087 0.00026 - 2*Stretch OH2 3 1 1.20000 0.00000 - 3 Bend HOH 3 1 2 101.37765 0.00010 - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a' 15 - a" 4 - - - Forming initial guess at 10.0s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a' - 11 a" 12 a' 13 a' 14 a' 15 a" - - - Starting SCF solution at 10.0s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -75.9698056615 7.82D-04 3.60D-04 3.0 - 2 -75.9698057051 2.52D-06 8.51D-07 3.0 - - - Final RHF results - ------------------ - - Total SCF energy = -75.969805705087 - One-electron energy = -121.369243420578 - Two-electron energy = 37.101888950871 - Nuclear repulsion energy = 8.297548764620 - - Time for solution = 0.0s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a' - 11 a" 12 a' 13 a' 14 a' 15 a" - - Final eigenvalues - ----------------- - - 1 - 1 -20.5827 - 2 -1.3040 - 3 -0.6529 - 4 -0.5479 - 5 -0.4952 - 6 0.1659 - 7 0.2772 - 8 0.9343 - 9 1.1005 - 10 1.1444 - 11 1.1664 - 12 1.3633 - 13 1.4459 - 14 2.0361 - 15 2.0538 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.304032D+00 Symmetry=a' - MO Center= 3.4D-02, -1.2D-01, 0.0D+00, r^2= 5.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.480400 1 O s 6 0.470510 1 O s - 1 -0.212613 1 O s - - Vector 3 Occ=2.000000D+00 E=-6.529253D-01 Symmetry=a' - MO Center= 5.4D-02, -1.6D-02, 0.0D+00, r^2= 8.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.442195 1 O py 8 0.286697 1 O py - 16 -0.254579 2 H s 3 -0.246822 1 O px - 6 0.174293 1 O s 18 0.158791 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.478851D-01 Symmetry=a' - MO Center= -7.2D-02, 6.1D-02, 0.0D+00, r^2= 8.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.482731 1 O px 7 0.363232 1 O px - 6 -0.265208 1 O s 4 0.203635 1 O py - 18 0.202232 3 H s 19 0.189213 3 H s - 8 0.161033 1 O py - - Vector 5 Occ=2.000000D+00 E=-4.951879D-01 Symmetry=a" - MO Center= -1.1D-01, -7.9D-02, 0.0D+00, r^2= 6.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.645019 1 O pz 9 0.505774 1 O pz - - Vector 6 Occ=0.000000D+00 E= 1.659077D-01 Symmetry=a' - MO Center= 5.4D-01, 6.1D-01, 0.0D+00, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -1.091591 3 H s 6 0.993770 1 O s - 17 -0.558511 2 H s 7 0.443261 1 O px - 8 0.314824 1 O py 3 0.231310 1 O px - 4 0.201570 1 O py - - Vector 7 Occ=0.000000D+00 E= 2.772435D-01 Symmetry=a' - MO Center= 7.1D-01, -6.0D-01, 0.0D+00, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.630514 2 H s 6 -0.716088 1 O s - 19 -0.691880 3 H s 8 0.679188 1 O py - 4 0.308800 1 O py 7 -0.305793 1 O px - - Vector 8 Occ=0.000000D+00 E= 9.342964D-01 Symmetry=a' - MO Center= 3.8D-01, 8.3D-01, 0.0D+00, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -1.163110 3 H s 18 1.124249 3 H s - 6 0.561134 1 O s 16 -0.294170 2 H s - 17 0.245474 2 H s 11 0.243670 1 O dxy - 2 -0.225048 1 O s 4 -0.190466 1 O py - 7 0.185509 1 O px 3 -0.167001 1 O px - - Vector 9 Occ=0.000000D+00 E= 1.100533D+00 Symmetry=a' - MO Center= 1.8D-01, -2.1D-01, 0.0D+00, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.182848 1 O s 16 1.069199 2 H s - 2 -0.705518 1 O s 17 -0.674405 2 H s - 8 0.447684 1 O py 7 -0.407334 1 O px - 19 -0.365714 3 H s 15 -0.317750 1 O dzz - 18 0.246948 3 H s 11 -0.216687 1 O dxy - - Vector 10 Occ=0.000000D+00 E= 1.144355D+00 Symmetry=a' - MO Center= -4.7D-01, -2.8D-01, 0.0D+00, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.559484 1 O s 3 0.783027 1 O px - 2 -0.725791 1 O s 7 -0.544740 1 O px - 16 -0.453225 2 H s 10 -0.310712 1 O dxx - 13 -0.307496 1 O dyy 8 -0.223044 1 O py - 15 -0.216864 1 O dzz - - Vector 11 Occ=0.000000D+00 E= 1.166354D+00 Symmetry=a" - MO Center= -1.2D-01, -7.6D-02, 0.0D+00, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -1.038888 1 O pz 5 0.959140 1 O pz - - Vector 12 Occ=0.000000D+00 E= 1.363284D+00 Symmetry=a' - MO Center= -8.8D-02, -2.4D-01, 0.0D+00, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.410527 1 O py 4 -0.991957 1 O py - 17 0.934022 2 H s 6 -0.586838 1 O s - 19 -0.470138 3 H s 7 -0.241013 1 O px - 2 0.238736 1 O s 3 0.169626 1 O px - 16 -0.162322 2 H s - - Vector 13 Occ=0.000000D+00 E= 1.445895D+00 Symmetry=a' - MO Center= 3.7D-01, -2.8D-02, 0.0D+00, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.028119 1 O s 2 -1.252241 1 O s - 7 1.204037 1 O px 17 -0.851062 2 H s - 13 -0.605516 1 O dyy 3 -0.583888 1 O px - 18 -0.424682 3 H s 10 -0.385270 1 O dxx - 16 -0.333973 2 H s 19 -0.332007 3 H s - - Vector 14 Occ=0.000000D+00 E= 2.036124D+00 Symmetry=a' - MO Center= -1.7D-01, -7.7D-02, 0.0D+00, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.958917 1 O dxx 13 -0.621491 1 O dyy - 11 0.453437 1 O dxy 15 -0.289411 1 O dzz - 6 -0.158164 1 O s - - Vector 15 Occ=0.000000D+00 E= 2.053765D+00 Symmetry=a" - MO Center= -1.4D-01, -6.6D-02, 0.0D+00, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.475562 1 O dyz 12 -0.906400 1 O dxz - - - center of mass - -------------- - x = -0.10341555 y = -0.10400402 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 5.254412315034 -0.560179053034 0.000000000000 - -0.560179053034 2.799182467018 0.000000000000 - 0.000000000000 0.000000000000 8.053594782052 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.81 2.00 0.91 2.80 0.97 2.08 0.06 - 2 H 1 0.56 0.47 0.09 - 3 H 1 0.62 0.37 0.25 - - 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 0.907661 0.000000 0.064574 - 1 0 1 0 0.168276 0.000000 -0.714407 - 1 0 0 1 0.000000 0.000000 0.000000 - - 2 2 0 0 -4.407910 0.000000 2.503766 - 2 1 1 0 -0.016641 0.000000 0.469981 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -2.994296 0.000000 5.240577 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -5.540791 0.000000 0.000000 - - - Parallel integral file used 4 records with 0 large values - - Line search: - step= 1.00 grad=-2.7D-07 hess= 1.2D-07 energy= -75.969806 mode=downhill - new step= 1.11 predicted energy= -75.969806 - - -------- - Step 4 - -------- - - - Geometry "geometry" -> "h2o_cs" - ------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.12861866 -0.07694249 0.00000000 - 2 H 1.0000 0.57565201 -0.71551884 0.00000000 - 3 H 1.0000 0.48731523 0.95292423 0.00000000 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 8.2976532814 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0642846801 -0.7145705883 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 3 - - Symmetry unique atoms - - 1 2 3 - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a' 15 - a" 4 - - - Forming initial guess at 10.2s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a' - 11 a" 12 a' 13 a' 14 a' 15 a" - - - Starting SCF solution at 10.3s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 7261 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -75.9698057057 8.32D-05 3.64D-05 3.1 - - - Final RHF results - ------------------ - - Total SCF energy = -75.969805705655 - One-electron energy = -121.369381919273 - Two-electron energy = 37.101922932222 - Nuclear repulsion energy = 8.297653281397 - - Time for solution = 0.0s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a' - 11 a" 12 a' 13 a' 14 a' 15 a" - - Final eigenvalues - ----------------- - - 1 - 1 -20.5827 - 2 -1.3040 - 3 -0.6529 - 4 -0.5479 - 5 -0.4952 - 6 0.1659 - 7 0.2772 - 8 0.9343 - 9 1.1005 - 10 1.1444 - 11 1.1664 - 12 1.3633 - 13 1.4459 - 14 2.0361 - 15 2.0538 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.304044D+00 Symmetry=a' - MO Center= 3.4D-02, -1.2D-01, 0.0D+00, r^2= 5.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.480397 1 O s 6 0.470504 1 O s - 1 -0.212612 1 O s - - Vector 3 Occ=2.000000D+00 E=-6.529257D-01 Symmetry=a' - MO Center= 5.4D-02, -1.6D-02, 0.0D+00, r^2= 8.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.442184 1 O py 8 0.286689 1 O py - 16 -0.254584 2 H s 3 -0.246855 1 O px - 6 0.174317 1 O s 18 0.158780 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.478967D-01 Symmetry=a' - MO Center= -7.2D-02, 6.1D-02, 0.0D+00, r^2= 8.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.482708 1 O px 7 0.363218 1 O px - 6 -0.265202 1 O s 4 0.203668 1 O py - 18 0.202241 3 H s 19 0.189221 3 H s - 8 0.161054 1 O py - - Vector 5 Occ=2.000000D+00 E=-4.951927D-01 Symmetry=a" - MO Center= -1.1D-01, -7.9D-02, 0.0D+00, r^2= 6.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.645019 1 O pz 9 0.505774 1 O pz - - Vector 6 Occ=0.000000D+00 E= 1.659063D-01 Symmetry=a' - MO Center= 5.4D-01, 6.1D-01, 0.0D+00, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -1.091599 3 H s 6 0.993753 1 O s - 17 -0.558479 2 H s 7 0.443266 1 O px - 8 0.314844 1 O py 3 0.231310 1 O px - 4 0.201582 1 O py - - Vector 7 Occ=0.000000D+00 E= 2.772451D-01 Symmetry=a' - MO Center= 7.1D-01, -6.0D-01, 0.0D+00, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.630570 2 H s 6 -0.716147 1 O s - 19 -0.691873 3 H s 8 0.679162 1 O py - 4 0.308791 1 O py 7 -0.305824 1 O px - - Vector 8 Occ=0.000000D+00 E= 9.342850D-01 Symmetry=a' - MO Center= 3.8D-01, 8.3D-01, 0.0D+00, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -1.163105 3 H s 18 1.124216 3 H s - 6 0.561137 1 O s 16 -0.294276 2 H s - 17 0.245535 2 H s 11 0.243680 1 O dxy - 2 -0.225035 1 O s 4 -0.190446 1 O py - 7 0.185563 1 O px 3 -0.166997 1 O px - - Vector 9 Occ=0.000000D+00 E= 1.100549D+00 Symmetry=a' - MO Center= 1.8D-01, -2.1D-01, 0.0D+00, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.183414 1 O s 16 1.069029 2 H s - 2 -0.705793 1 O s 17 -0.674333 2 H s - 8 0.447683 1 O py 7 -0.407455 1 O px - 19 -0.365845 3 H s 15 -0.317841 1 O dzz - 18 0.247012 3 H s 11 -0.216621 1 O dxy - - Vector 10 Occ=0.000000D+00 E= 1.144357D+00 Symmetry=a' - MO Center= -4.7D-01, -2.8D-01, 0.0D+00, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.559116 1 O s 3 0.783038 1 O px - 2 -0.725575 1 O s 7 -0.544625 1 O px - 16 -0.453504 2 H s 10 -0.310669 1 O dxx - 13 -0.307446 1 O dyy 8 -0.223211 1 O py - 15 -0.216766 1 O dzz - - Vector 11 Occ=0.000000D+00 E= 1.166351D+00 Symmetry=a" - MO Center= -1.2D-01, -7.6D-02, 0.0D+00, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -1.038888 1 O pz 5 0.959140 1 O pz - - Vector 12 Occ=0.000000D+00 E= 1.363280D+00 Symmetry=a' - MO Center= -8.8D-02, -2.4D-01, 0.0D+00, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.410472 1 O py 4 -0.991945 1 O py - 17 0.934114 2 H s 6 -0.586997 1 O s - 19 -0.470132 3 H s 7 -0.241072 1 O px - 2 0.238812 1 O s 3 0.169686 1 O px - 16 -0.162395 2 H s - - Vector 13 Occ=0.000000D+00 E= 1.445921D+00 Symmetry=a' - MO Center= 3.7D-01, -2.8D-02, 0.0D+00, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.028091 1 O s 2 -1.252204 1 O s - 7 1.204094 1 O px 17 -0.851044 2 H s - 13 -0.605509 1 O dyy 3 -0.583864 1 O px - 18 -0.424749 3 H s 10 -0.385292 1 O dxx - 16 -0.334053 2 H s 19 -0.331970 3 H s - - Vector 14 Occ=0.000000D+00 E= 2.036107D+00 Symmetry=a' - MO Center= -1.7D-01, -7.7D-02, 0.0D+00, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.958879 1 O dxx 13 -0.621574 1 O dyy - 11 0.453516 1 O dxy 15 -0.289299 1 O dzz - 6 -0.158141 1 O s - - Vector 15 Occ=0.000000D+00 E= 2.053763D+00 Symmetry=a" - MO Center= -1.4D-01, -6.6D-02, 0.0D+00, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.475428 1 O dyz 12 -0.906618 1 O dxz - - - center of mass - -------------- - x = -0.10344998 y = -0.10402351 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 5.253967305918 -0.560338625828 0.000000000000 - -0.560338625828 2.799456765315 0.000000000000 - 0.000000000000 0.000000000000 8.053424071233 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.81 2.00 0.91 2.80 0.97 2.08 0.06 - 2 H 1 0.56 0.47 0.09 - 3 H 1 0.62 0.37 0.25 - - 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 0.907711 0.000000 0.064285 - 1 0 1 0 0.168304 0.000000 -0.714571 - 1 0 0 1 0.000000 0.000000 0.000000 - - 2 2 0 0 -4.407861 0.000000 2.504007 - 2 1 1 0 -0.016604 0.000000 0.470147 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -2.994528 0.000000 5.240155 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -5.540788 0.000000 0.000000 - - - Parallel integral file used 4 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - - wavefunction = RHF - - Using symmetry - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.243054 -0.145400 0.000000 -0.067123 -0.112193 0.000000 - 2 H 1.087825 -1.352135 0.000000 0.000017 0.000000 0.000000 - 3 H 0.920892 1.800766 0.000000 0.067105 0.112193 0.000000 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.02 | - ---------------------------------------- - | WALL | 0.00 | 0.02 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -75.96980571 -1.5D-07 0.00001 0.00001 0.00043 0.00092 10.4 - ok ok ok ok - - Internal coordinate gradient before constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.95067 0.00001 - 2*Stretch OH2 3 1 1.20000 0.13073 - 3 Bend HOH 3 1 2 101.31679 -0.00001 - - Internal coordinate gradient after constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.95067 0.00001 - 2*Stretch OH2 3 1 1.20000 0.00000 - 3 Bend HOH 3 1 2 101.31679 -0.00001 - - - ---------------------- - Optimization converged - ---------------------- - - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -75.96980571 -1.5D-07 0.00001 0.00001 0.00043 0.00092 10.4 - ok ok ok ok - - Internal coordinate gradient before constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.95067 0.00001 - 2*Stretch OH2 3 1 1.20000 0.13073 - 3 Bend HOH 3 1 2 101.31679 -0.00001 - - Internal coordinate gradient after constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.95067 0.00001 - 2*Stretch OH2 3 1 1.20000 0.00000 - 3 Bend HOH 3 1 2 101.31679 -0.00001 - - - - Geometry "geometry" -> "h2o_cs" - ------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.12861866 -0.07694249 0.00000000 - 2 H 1.0000 0.57565201 -0.71551884 0.00000000 - 3 H 1.0000 0.48731523 0.95292423 0.00000000 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 8.2976532814 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0642846801 -0.7145705883 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 3 - - Symmetry unique atoms - - 1 2 3 - - - Final and change from initial internal coordinates - -------------------------------------------------- - - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Change - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.95067 -0.14933 - 2*Stretch OH2 3 1 1.20000 0.00000 - 3 Bend HOH 3 1 2 101.31679 -6.68321 - - ============================================================================== - internuclear distances - ------------------------------------------------------------------------------ - center one | center two | atomic units | angstroms - ------------------------------------------------------------------------------ - 2 H | 1 O | 1.79651 | 0.95067 - ------------------------------------------------------------------------------ - number of included internuclear distances: 1 - ============================================================================== - - - - - Task times cpu: 0.7s wall: 2.3s + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -12333,11 +14679,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 6884 6884 4.05e+04 1.47e+04 1.76e+04 0 0 1723 -number of processes/call 1.27e+00 1.22e+00 1.22e+00 0.00e+00 0.00e+00 -bytes total: 1.99e+07 1.05e+07 5.69e+06 0.00e+00 0.00e+00 1.38e+04 -bytes remote: 3.12e+06 1.14e+06 1.52e+06 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 26048 bytes +calls: 8088 8088 1.17e+05 3.27e+04 2.70e+04 0 0 5176 +number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 +bytes total: 2.90e+07 1.75e+07 6.00e+06 0.00e+00 0.00e+00 4.14e+04 +bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 39432 bytes + MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -12348,23 +14695,16 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 20 29 current total bytes 0 0 - maximum total bytes 1060016 22509336 + maximum total bytes 1060472 22509448 maximum total K-bytes 1061 22510 maximum total M-bytes 2 23 - - - NWChem Input Module - ------------------- - - - - - + + 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 @@ -12372,24 +14712,25 @@ MA usage statistics: solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 - - AUTHORS & CONTRIBUTORS - ---------------------- + + AUTHORS + ------- 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, M. Malagoli, J. Mullin, - P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, - 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. + S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, + F. Aquino, S. Hirata, M. T. Hackler, 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, 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. 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: 3.1s wall: 10.4s + Total times cpu: 3.7s wall: 3.9s diff --git a/src/geom/geom.F b/src/geom/geom.F index 82e760002f..87453ba50f 100644 --- a/src/geom/geom.F +++ b/src/geom/geom.F @@ -518,7 +518,7 @@ c end c C> \brief Load a geometry from the RTDB -c +C> C> Load a geometry from the RTDB with a specified name. C> The name is used also to define the name of the geometry. C> @@ -609,6 +609,10 @@ c tmp(k:) = ':masses' s = s .and. rtdb_get(rtdb, tmp, mt_dbl, max_cent, $ geom_mass(1,geom)) + tmp(k:) = ' ' + tmp(k:) = ':atomct' + s = s .and. rtdb_get(rtdb, tmp, mt_dbl, max_cent, + $ geom_atomct(1,geom)) C new tmp(k:) = ' ' tmp(k:) = ':inv nuc expon' @@ -1104,6 +1108,10 @@ c tmp(k:) = ':masses' s = s .and. rtdb_put(rtdb, tmp, mt_dbl, ncenter(geom), $ geom_mass(1,geom)) + tmp(k:) = ' ' + tmp(k:) = ':atomct' + s = s .and. rtdb_put(rtdb, tmp, mt_dbl, ncenter(geom), + $ geom_atomct(1,geom)) C new tmp(k:) = ' ' tmp(k:) = ':inv nuc expon' @@ -4478,11 +4486,11 @@ c geom_atn_to_default_mass = .true. c end -c +C> C> \brief Define the atomic masses of the centers in a geometry instance -c +C> C> \return Return .true. if successfull, and .false. otherwise -c +C> logical function geom_masses_set(geom, ncent, masses) implicit none #include "nwc_const.fh" @@ -4612,6 +4620,80 @@ c mass = geom_mass(icent,geom) c end +C> +C> \brief Define the atom constraint type of the centers in a geometry +C> instance +C> +C> \return Return .true. if successfull, and .false. otherwise +C> + logical function geom_atomct_set(geom, ncent, atomct) + implicit none +#include "nwc_const.fh" +#include "geomP.fh" +#include "stdio.fh" +c + integer geom !< [Input] the geometry handle + integer ncent !< [Input] the number of centers + double precision atomct(ncent) !< [Input] the atom constraint type + !< on each center +c + integer i +c + logical geom_check_handle + external geom_check_handle +c + geom_atomct_set = geom_check_handle(geom, 'geom_atomct_set') + if (.not. geom_atomct_set) return +c + if (ncent.le.0) then + write(LuOut,*) ' geom_atomct_set: too few centers ',ncent, + $ names(geom)(1:lenn(geom)) + geom_atomct_set = .false. + return + else if (ncent.gt.max_cent) then + write(LuOut,*) ' geom_atomct_set: too many centers ',ncent, + $ names(geom)(1:lenn(geom)) + geom_atomct_set = .false. + return + end if +c + do i = 1, ncent + geom_atomct(i,geom) = atomct(i) + enddo +c + end +C> +C> \brief Retrieve the atom constraint type of the centers in a geometry +C> instance +C> +C> \return Return .true. if successfull, and .false. otherwise +C> + logical function geom_atomct_get(geom, ncent, atomct) + implicit none +#include "nwc_const.fh" +#include "geomP.fh" +#include "stdio.fh" +c + integer geom !< [Input] the geometry handle + integer ncent !< [Output] the number of centers + double precision atomct(ncent) !< [Output] the atom constraint + !< type on each center +c + integer i +c + logical geom_check_handle + external geom_check_handle +c + geom_atomct_get = geom_check_handle(geom, 'geom_atomct_set') + if (.not. geom_atomct_get) return +c + ncent = ncenter(geom) +c + do i = 1, ncent + atomct(i) = geom_atomct(i,geom) + enddo +c + end c C> \brief Set the Angstrom to Bohr conversion factor for a geometry C> instance diff --git a/src/geom/geom.fh b/src/geom/geom.fh index ba1b8d8d2c..452999cd77 100644 --- a/src/geom/geom.fh +++ b/src/geom/geom.fh @@ -72,6 +72,9 @@ c logical geom_mass_set logical geom_mass_get logical geom_tag_to_covalent_radius +c + logical geom_atomct_set + logical geom_atomct_get c logical geom_nucexps_set logical geom_nucexps_get diff --git a/src/geom/geomP.fh b/src/geom/geomP.fh index aa9c806647..a510d04cc3 100644 --- a/src/geom/geomP.fh +++ b/src/geom/geomP.fh @@ -28,6 +28,9 @@ c coords(1:3,1:max_cent,1:max_geom) = cartesian coords of this geometry c charge(1:max_cent,1:max_geom) = charges associated with centers c geom_mass(1:max_cent,1:max_geom) = mass associated with centers c geom_invnucexp(1:max_cent,1:max_geom) = inverse of nuclear exponent +c geom_atomct(1:max_cent,1:max_geom) = atom constraint type (keeps track internal +c coordinate constraints and their effect on +c the symmetry) c dipole ... not yet c quadrupole ... not yet c pseudopotential ... not yet @@ -138,7 +141,8 @@ c $ recip_lat_angles, sym_ops, angstrom_to_au, geom_invnucexp, $ geom_mass,bmatrix, velocities, zmt_varsign, zmt_cvr_scaling, $ zmt_ijbond_val, zmt_ijkang_val, zmt_ijklto_val, - $ zmt_ijklop_val, zmt_ijklnb_val, zmt_izfrz_val + $ zmt_ijklop_val, zmt_ijklnb_val, zmt_izfrz_val, + $ geom_atomct common/cgeometry/ * doubles @@ -146,6 +150,7 @@ c $ velocities(3,max_cent,max_geom), $ charge(max_cent,max_geom), $ geom_mass(max_cent,max_geom), + $ geom_atomct(max_cent,max_geom), $ geom_invnucexp(max_cent,max_geom), $ efield(3, max_geom), $ latvec(3,3, max_geom), ! Obsolete ? diff --git a/src/geom/geom_getsym.F b/src/geom/geom_getsym.F index f14835620e..578c025875 100644 --- a/src/geom/geom_getsym.F +++ b/src/geom/geom_getsym.F @@ -3,7 +3,7 @@ C> @{ subroutine geom_getsym0(rtdb,geom,oautosym, , ncenter,isys, , name,tags, - , threquiv,scale,coords,charge,velocities) + , threquiv,scale,coords,charge,velocities,atomct) C $Id$ implicit none #include "errquit.fh" @@ -21,7 +21,7 @@ c integer isys integer ncenter double precision scale,coords(3,*),charge(*), - , velocities(*),threquiv + , velocities(*),threquiv,atomct(*) c logical oprint,oprint_sym integer ncenter_before_auto @@ -43,8 +43,8 @@ c $ call errquit('geom_input: geom_vel_get failed', 0, & GEOM_ERR) ncenter_before_auto = ncenter - call geom_auto_sym(rtdb,geom,coords,charge,tags,ncenter, - $ threquiv,groupname,velocities) + call geom_auto_sym(rtdb,geom,coords,charge,tags,atomct, + $ ncenter,threquiv,groupname,velocities) if (geom_group_set(geom,groupname)) then if (.not.geom_cart_set(geom,ncenter,tags,coords,charge)) $ call errquit('geom_input: geom_cart_set failed', 0, @@ -125,7 +125,7 @@ c , ncenter(geom),isystype(geom), , name,tags(1,geom), , threquiv,scale,coords(1,1,geom), - , charge(1,geom),velocities(1,1,geom)) + , charge(1,geom),velocities(1,1,geom),geom_atomct(1,geom)) c c store stuff to rtdb c diff --git a/src/geom/geom_input.F b/src/geom/geom_input.F index 563d700f08..32f1b798fe 100644 --- a/src/geom/geom_input.F +++ b/src/geom/geom_input.F @@ -49,6 +49,40 @@ c . and for forcing symmetry double precision charge(max_center), mass(max_center) double precision invnucexp(max_center) double precision ainv(3,3),t(3) +c +c Constraints in the geometry change the types of the atoms +c involved. E.g. in an H2O molecule the H involved in a bond of +c constraint length is not of the same type as the other one. See +c test case h2o_opt in the QA for an example. There are three +c different constraints: +c +c bond lenghts: A - A +c bond angles: B - C - B +c torsion angles: D - E - E - D +c +c These types can be represented as floating point values +c +c A: sqrt(2) B: sqrt(3) C: sqrt(5) +c D: sqrt(7) E: sqrt(11) +c +c In the code they are represented by names: +c +c A: bond_constraint_type +c B: end_angle_constraint_type +c C: center_angle_constraint_type +c D: end_torsion_constraint_type +c E: center_torsion_constraint_type +c +c This ensures that n*X .ne. m*Y for all non-zero integer n and m, +c and all types X and Y when X .ne. Y. The atom constraint types +c will be stored in the ATOMCT array. This array must be updated for +c every CONSTANT line in a zmatrix or zcoord block. The values are +c computed in the GEOM_ZMT_GEO and HND_AUTOZ_INPUT subroutines and +c used in the HND_MOLOPS subroutine in the SAMEATM statement +c function. +c + double precision atomct(max_center) !< Atom constraint type +c character*16 tags(max_center) character*2 symbol character*16 element @@ -237,6 +271,9 @@ c if (.not. geom_rtdb_load(rtdb, geom, name)) call errquit $ ('geom_input: cannot find geometry to adjust',0, & RTDB_ERR) + if (.not. geom_atomct_get(geom,ncenter,atomct)) call errquit + $ ('geom_input: cannot find current atom constraint types', + $ geom,GEOM_ERR) if (oprint) write(LuOut,778) name(1:inp_strlen(name)) 778 format(/,' Adjusting existing geometry named ',a,/) endif @@ -363,6 +400,18 @@ c if(.not.geom_create_from_file(filename,rtdb)) call errquit oautoz = .false. goto 20 else if (inp_compare(.false.,'zcoord', field)) then +c +c When the coordinates are being changed with ZCOORD the code +c should not enforce a previously found point group. The +c ZCOORD input very likely is going to change that point +c group. So, delete the symmetry information. (Of course we +c need to re-detect the symmetry when we are done (if needed) +c but that happens automatically). +c + if (.not.geom_strip_sym(geom)) then + call errquit('geom_input: zcoord: could not delete ' + $ //'symmetry information',geom,GEOM_ERR) + endif call geom_autoz_input(geom,oprint) goto 20 else if (inp_compare(.false.,'zmt', field).or. @@ -375,7 +424,7 @@ c if(.not.geom_create_from_file(filename,rtdb)) call errquit if (oadjust) call errquit $ ('geom_input: zmatrix not allowed for adjust',0, & GEOM_ERR) - call geom_zmt_input(geom,coords,tags,charge,mass, + call geom_zmt_input(geom,coords,tags,charge,mass,atomct, $ ncenter,scale,oprint,found_cart) c c If (ofinite = .true.) set invnucexp finite nucleus values @@ -572,6 +621,10 @@ c & call errquit('geom_input: geom_nucexps_set failed', 0, & GEOM_ERR) + if (.not. geom_atomct_set(geom, ncenter, atomct)) + & call errquit('geom_input: geom_atomct_set failed', 0, + & GEOM_ERR) + c c Check to see if both autosym and symmetry are being used. If so, @@ -590,7 +643,7 @@ c call geom_getsym0(rtdb,geom,oautosym, , ncenter,isys, , name,tags, - , threquiv,scale,coords,charge,velocities) + , threquiv,scale,coords,charge,velocities,atomct) endif ! End of else clause for if(oadjust) c @@ -1890,6 +1943,7 @@ c $ zmt_ijklto_frz(1,geom), $ zmt_ijklop_frz(1,geom), $ zmt_ijklnb_frz(1,geom), + $ geom_atomct(1,geom), $ max_zcoord, $ zmt_cvr_scaling(geom), $ zmt_maxtor(geom), oprint, scale) @@ -1900,7 +1954,7 @@ c $ ijbond_nam,ijkang_nam,ijklto_nam,ijklop_nam,ijklnb_nam, $ ijbond_val,ijkang_val,ijklto_val,ijklop_val,ijklnb_val, $ ijbond_frz,ijkang_frz,ijklto_frz,ijklop_frz,ijklnb_frz, - $ max_zcoord, cvr_scaling,maxtor,oprint,scale) + $ atomct, max_zcoord, cvr_scaling,maxtor,oprint,scale) implicit none #include "errquit.fh" #include "inp.fh" @@ -1918,6 +1972,7 @@ c $ ijklop_nam(*),ijklnb_nam(*) double precision ijbond_val(*),ijkang_val(*),ijklto_val(*), $ ijklop_val(*),ijklnb_val(*) + double precision atomct(*) logical ijbond_frz(*),ijkang_frz(*),ijklto_frz(*),ijklop_frz(*), $ ijklnb_frz(*) character*13 fff @@ -1926,6 +1981,17 @@ c logical oprint c integer nbond, nangl, ntors, nopla, nlinb, i, j, nuser +c + double precision bond_constraint_type + double precision end_angle_constraint_type + double precision center_angle_constraint_type + double precision end_torsion_constraint_type + double precision center_torsion_constraint_type + parameter(bond_constraint_type = sqrt(2.0d0)) + parameter(end_angle_constraint_type = sqrt(3.0d0)) + parameter(center_angle_constraint_type = sqrt(5.0d0)) + parameter(end_torsion_constraint_type = sqrt(7.0d0)) + parameter(center_torsion_constraint_type = sqrt(11.0d0)) c cvr_scaling=cvr_factor nbond=0 @@ -2090,7 +2156,42 @@ c$$$ $ ('hnd_autoz_input: reading ijklnb',4) endif goto 10 ! Read next line c - 999 if (cvr_scaling.ne.cvr_factor .and. oprint) + 999 continue +c +c Update the atom constraint type array +c + do i = 1, nbond + if (ijbond_frz(i)) then + atomct(ijbond(1,i)) = atomct(ijbond(1,i)) + + + bond_constraint_type + atomct(ijbond(2,i)) = atomct(ijbond(2,i)) + + + bond_constraint_type + endif + enddo + do i = 1, nangl + if (ijkang_frz(i)) then + atomct(ijkang(1,i)) = atomct(ijkang(1,i)) + + + end_angle_constraint_type + atomct(ijkang(2,i)) = atomct(ijkang(2,i)) + + + center_angle_constraint_type + atomct(ijkang(3,i)) = atomct(ijkang(3,i)) + + + end_angle_constraint_type + endif + enddo + do i = 1, ntors + if (ijklto_frz(i)) then + atomct(ijklto(1,i)) = atomct(ijklto(1,i)) + + + end_torsion_constraint_type + atomct(ijklto(2,i)) = atomct(ijklto(2,i)) + + + center_torsion_constraint_type + atomct(ijklto(3,i)) = atomct(ijklto(3,i)) + + + center_torsion_constraint_type + atomct(ijklto(4,i)) = atomct(ijklto(4,i)) + + + end_torsion_constraint_type + endif + enddo +c + if (cvr_scaling.ne.cvr_factor .and. oprint) $ write(LuOut,9) cvr_scaling 9 format(' cvr_scaling: ', f6.2) if (maxtor.ne.100 .and. oprint) write(LuOut,5) maxtor @@ -2140,7 +2241,7 @@ c c end subroutine geom_zmt_input(geom, - 1 coords,tags,charge,mass,ncenter, + 1 coords,tags,charge,mass,atomct,ncenter, 2 units,oprint,found_cart) implicit none #include "errquit.fh" @@ -2197,6 +2298,7 @@ c double precision coords(3,*) double precision charge(*) double precision mass(*) + double precision atomct(*) dimension tags(*) c iw = luout @@ -2210,7 +2312,7 @@ c c c ----- call routine to read z-matrix data ----- c - call geom_zmt_geo(coords,charge,tags,ncenter, + call geom_zmt_geo(coords,charge,tags,atomct,ncenter, 1 nizmat,izmat,nzvar,izfrz,nzfrz, 2 units,zvarname,zvarsign,found_cart) c @@ -2920,7 +3022,7 @@ c enddo c end - SUBROUTINE GEOM_ZMT_GEO(COORDS,CHARGE,TAGS,NCENTER, + SUBROUTINE GEOM_ZMT_GEO(COORDS,CHARGE,TAGS,ATOMCT,NCENTER, 1 IZ,IZMAT,NZMOD,ICFRZ,NCFRZ, 2 UNITS,zvarname,zvarsign, 3 found_cart) @@ -3029,6 +3131,7 @@ C 1 ATNAME(MAXGEO),ATNUM(MAXGEO),CART(MAXGEO) double precision COORDS(3,*) double precision CHARGE( *) + double precision ATOMCT( *) DIMENSION TAGS( *) DIMENSION IZMAT( *) DIMENSION ICFRZ( *) @@ -3064,6 +3167,16 @@ C logical inp_compare double precision zero double precision xxiat,yyiat,zziat + double precision bond_constraint_type + double precision end_angle_constraint_type + double precision center_angle_constraint_type + double precision end_torsion_constraint_type + double precision center_torsion_constraint_type + parameter(bond_constraint_type = sqrt(2.0d0)) + parameter(end_angle_constraint_type = sqrt(3.0d0)) + parameter(center_angle_constraint_type = sqrt(5.0d0)) + parameter(end_torsion_constraint_type = sqrt(7.0d0)) + parameter(center_torsion_constraint_type = sqrt(11.0d0)) EQUIVALENCE (BLNK80,BLK(1)) EQUIVALENCE (CHREND,WRDEND) DATA ERRMSG /'PROGRAM ','STOP IN ','- ZGEO -'/ @@ -3287,6 +3400,7 @@ C ATOMS IS DETECTED VIA A BLANK LINE C IAT = 0 110 IAT = IAT + 1 + ATOMCT(IAT) = 0.0d0 CALL HND_RDFREE(IR,STRING,IERR) IF(IERR.NE.0) THEN WRITE(IW,8886) @@ -3471,6 +3585,51 @@ C C ----- WE HAVE THE -Z- MATRIX WITH THE INDICES IN -ZMT- ----- C AND THE VALUES IN -ZVAL- C +c -FRZVAL- lists which constraints are in place +c FRZVAL(1,iat).eqv..true. : bond length is a constant +c FRZVAL(2,iat).eqv..true. : bond angle is a constant +c FRZVAL(3,iat).eqv..true. : torsion angle is a constant +c Combined with the indices in -ZMT- this is all we need to +c compute -ATOMCT-. +c +c update -ATOMCT- for constant bond lengths +c + do iat = 2, nat + if (frzval(1,iat)) then + atomct(zmt(1,iat)) = atomct(zmt(1,iat)) + + + bond_constraint_type + atomct(zmt(2,iat)) = atomct(zmt(2,iat)) + + + bond_constraint_type + endif + enddo +c +c update -ATOMCT- for constant bond angles +c + do iat = 3, nat + if (frzval(2,iat)) then + atomct(zmt(1,iat)) = atomct(zmt(1,iat)) + + + end_angle_constraint_type + atomct(zmt(2,iat)) = atomct(zmt(2,iat)) + + + center_angle_constraint_type + atomct(zmt(3,iat)) = atomct(zmt(3,iat)) + + + end_angle_constraint_type + endif + enddo +c +c update -ATOMCT- for constant torsion angles +c + do iat = 4, nat + if (frzval(3,iat)) then + atomct(zmt(1,iat)) = atomct(zmt(1,iat)) + + + end_torsion_constraint_type + atomct(zmt(2,iat)) = atomct(zmt(2,iat)) + + + center_torsion_constraint_type + atomct(zmt(3,iat)) = atomct(zmt(3,iat)) + + + center_torsion_constraint_type + atomct(zmt(4,iat)) = atomct(zmt(4,iat)) + + + end_torsion_constraint_type + endif + enddo IF(DBUG) THEN WRITE(IW,9998) TITLE WRITE(IW,9997) @@ -3482,6 +3641,7 @@ C WRITE(IW,9996) IAT,( ZMT(J,IAT),J=1,4), 1 ( ZVAL(J,IAT),J=1,3), 2 (FRZVAL(J,IAT),J=1,3) + write(iw,9970) IAT, atomct(iat) ENDIF ENDDO IF(LST) THEN @@ -3746,6 +3906,7 @@ C 9976 FORMAT(' ----- -LST- POINT NO. = ',I3,' -----') 9975 FORMAT(' $PES NPES =',I4,', IUNIT =1, $END') 9974 FORMAT(' IAT=',I5,' ATNAME=',2X,A8) + 9970 FORMAT(i5,' ATOMCT=',f15.5) 8889 FORMAT(/,10X,12(1H-),/,10X,'-$GEO- INPUT',/,10X,12(1H-)) 8888 FORMAT(A8) 8887 FORMAT(' NO DATA GROUP -$GEO- FOUND AS ALTERNATE INPUT. ') @@ -3986,8 +4147,9 @@ c & 1x,' which is larger than the threshold:',6x,f20.13,/,/) end subroutine geom_auto_sym(rtdb,geom, - 1 coords,charge,tags,ncenter,threquiv, - $ group,veloct) + 1 coords,charge,tags,atomct, + & ncenter,threquiv, + $ group,veloct) implicit none #include "stdio.fh" #include "nwc_const.fh" @@ -4010,6 +4172,7 @@ c double precision v double precision veloct double precision zan + double precision atomct(*) character*16 tags character*16 atmlab character*8 groupname @@ -4063,7 +4226,7 @@ c c c ----- call auto_sym ----- c - call hnd_autsym(odone,rtdb,threquiv,groupname,geom) + call hnd_autsym(atomct,odone,rtdb,threquiv,groupname,geom) c group = groupname c @@ -4082,7 +4245,7 @@ c 9997 format(1x,i5,i5,3f10.6,f10.3) c end - SUBROUTINE HND_AUTSYM(ODONE,RTDB,THREQUIV,groupname,geom) + SUBROUTINE HND_AUTSYM(atomct,ODONE,RTDB,THREQUIV,groupname,geom) c IMPLICIT DOUBLE PRECISION (A-H,O-Z) implicit none #include "nwc_const.fh" @@ -4113,6 +4276,7 @@ c IMPLICIT DOUBLE PRECISION (A-H,O-Z) double precision AXS(3,3),EIG(3) double precision RT(3,3) double precision TR(3) + double precision atomct(*) integer iat,i C DBUG=.FALSE. @@ -4154,8 +4318,8 @@ C C C ----- IDENTIFY SYMMETRY OPERATIONS ----- C - CALL HND_MOLOPS(C,C1,C2,C3,NAT,AXS,EIG,RT,TR,ODONE,THREQUIV, - $ groupname,geom,V,V2,V3) + CALL HND_MOLOPS(C,C1,C2,C3,atomct,NAT,AXS,EIG,RT,TR,ODONE, + $ THREQUIV,groupname,geom,V,V2,V3) C C ----- CREATE ATOM AND SHELL MAPPINGS ----- C @@ -4192,7 +4356,7 @@ C 2 /,10X,7(1H-)) 9996 FORMAT(/) END - SUBROUTINE HND_MOLOPS(C,C1,C2,C3,NAT,AXS,EIG,RT,TR,ODONE, + SUBROUTINE HND_MOLOPS(C,C1,C2,C3,atomct,NAT,AXS,EIG,RT,TR,ODONE, $ THREQUIV,groupname,geom,V,V2,V3) c IMPLICIT DOUBLE PRECISION (A-H,O-Z) implicit none @@ -4203,6 +4367,8 @@ C CODE ADAPTED FROM A.M.CHAKA's ORIGINAL CODE. c c RJH ... added parameter THREQUIV to provide user control c . for noisy geometries, and groupname to return value +c HvD ... Added ATOMCT to allow checking for symmetry breaking +c constraints on the geometry C #include "util.fh" #include "nwc_const.fh" @@ -4281,6 +4447,7 @@ C double precision V3(3,*) double precision CM(3),AM(3,3) double precision AXM(3,3) + double precision atomct(*) logical C2AXS(3) logical C4AXS(3) logical S4AXS(3) @@ -4314,7 +4481,8 @@ c DATA TENM02 /1.0D-02/ DATA TENM04 /1.0D-04/ DATA TENM05 /1.0D-05/ DATA EPS /1.01D+00/ - sameatm(JAT,IAT)=ATMLAB(JAT).EQ.ATMLAB(IAT) + sameatm(JAT,IAT)=ATMLAB(JAT).EQ.ATMLAB(IAT).and. + + (abs(atomct(jat)-atomct(iat)).lt.1.0d-8) big=dlamch('o')**(0.125d0) QZERO=cmplx(ZERO,ZERO) PI= FOUR*ATAN(ONE)